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Merge branch 'upstream' into kk-updates

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Trung Nguyen
2023-04-26 23:14:54 -05:00
parent bee5afcd08 717c3207d6
commit 308bea4557
205 changed files with 6183 additions and 7649 deletions
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2
doc/src/Commands_compute.rst
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@ -63,7 +63,7 @@ KOKKOS, o = OPENMP, t = OPT.
* :doc:`entropy/atom <compute_entropy_atom>`
* :doc:`erotate/asphere <compute_erotate_asphere>`
* :doc:`erotate/rigid <compute_erotate_rigid>`
* :doc:`erotate/sphere <compute_erotate_sphere>`
* :doc:`erotate/sphere (k) <compute_erotate_sphere>`
* :doc:`erotate/sphere/atom <compute_erotate_sphere_atom>`
* :doc:`event/displace <compute_event_displace>`
* :doc:`fabric <compute_fabric>`

2
doc/src/Commands_fix.rst
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@ -260,7 +260,7 @@ OPT.
* :doc:`wall/body/polyhedron <fix_wall_body_polyhedron>`
* :doc:`wall/colloid <fix_wall>`
* :doc:`wall/ees <fix_wall_ees>`
* :doc:`wall/gran <fix_wall_gran>`
* :doc:`wall/gran (k) <fix_wall_gran>`
* :doc:`wall/gran/region <fix_wall_gran_region>`
* :doc:`wall/harmonic <fix_wall>`
* :doc:`wall/lj1043 <fix_wall>`

2
doc/src/Howto.rst
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@ -23,7 +23,6 @@ General howto
Howto_library
Howto_couple
Howto_mdi
Howto_bpm
Howto_broken_bonds
Settings howto
@ -83,6 +82,7 @@ Packages howto
Howto_spherical
Howto_granular
Howto_body
Howto_bpm
Howto_polarizable
Howto_coreshell
Howto_drude

17
doc/src/Manual.rst
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@ -136,10 +136,21 @@ Indices and tables
:class: note
The HTML version of the manual makes use of advanced features present
in "modern" web browsers. This can lead to incompatibilities with older
web browsers (released more than 4 years ago) and specific vendor browsers
(e.g. Internet Explorer on Windows; Microsoft Edge works well though)
in "modern" web browsers. This leads to incompatibilities with older
web browsers and specific vendor browsers (e.g. Internet Explorer on Windows)
where parts of the pages are not rendered as expected (e.g. the layout is
broken or mathematical expressions not typeset). In that case we
recommend to install/use a different/newer web browser or use
the `PDF version of the manual <https://docs.lammps.org/Manual.pdf>`_.
The following web browser versions have been verified to work as
expected on Linux, macOS, and Windows where available:
- Safari version 11.1 and later
- Firefox version 54 and later
- Chrome version 54 and later
- Opera version 41 and later
- Edge version 80 and later
Also Android version 7.1 and later and iOS version 11 and later have
been verified to render this website as expected.

8
doc/src/Modify_contribute.rst
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@ -38,8 +38,8 @@ Packages versus individual files
The remainder of this chapter describes how to add new "style" files of
various kinds to LAMMPS. Packages are simply collections of one or more
such new class files which are invoked as a new style within a LAMMPS
input script. In some cases also collections of supporting functions or
classes are included as separate files in a package, especially when
input script. In some cases collections of supporting functions or
classes are also included as separate files in a package, especially when
they can be shared between multiple styles. If designed correctly, these
additions typically do not require any changes to the core code of
LAMMPS; they are simply add-on files that are compiled with the rest of
@ -88,8 +88,8 @@ Once you have prepared everything, see the :doc:`LAMMPS GitHub Tutorial
new files through a GitHub pull request yourself. If you are unable or
unwilling to submit via GitHub yourself, you may also submit patch files
or full files to the LAMMPS developers and ask them to submit a pull
request on GitHub on your behalf. Then create a gzipped tar file of
all changed or added files or a corresponding patch file using
request on GitHub on your behalf. If this is the case, create a gzipped
tar file of all new or changed files or a corresponding patch file using
'diff -u' or 'diff -c' format and compress it with gzip. Please only
use gzip compression, as this works well and is available on all platforms.

28
doc/src/Modify_gran_sub_mod.rst
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@ -80,8 +80,8 @@ There are also several type-specific methods
- Optional method to test when particles are in contact. By default, this is when particles overlap.
* - ``GranSubModNormal->pulloff_distance()``
- Optional method to return the distance at which particles stop interacting. By default, this is when particles no longer overlap.
* - ``GranSubModNormal->calculate_area()``
- Optional method to return the surface area of the contact. By default, this returns the geometric cross section.
* - ``GranSubModNormal->calculate_radius()``
- Optional method to return the radius of the contact. By default, this returns the radius of the geometric cross section.
* - ``GranSubModNormal->set_fncrit()``
- Optional method that defines the critical force to break the contact used by some tangential, rolling, and twisting sub-models. By default, this is the current total normal force including damping.
* - ``GranSubModNormal->calculate_forces()``
@ -105,9 +105,7 @@ set of files ``gran_sub_mod_custom.h``:
#ifdef GranSubMod_CLASS
// clang-format off
GranSubModStyle(hooke/piecewise,
GranSubModNormalHookePiecewise,
NORMAL);
GranSubModStyle(hooke/piecewise,GranSubModNormalHookePiecewise,NORMAL);
// clang-format on
#else
@ -119,15 +117,14 @@ set of files ``gran_sub_mod_custom.h``:
namespace LAMMPS_NS {
namespace Granular_NS {
class GranSubModNormalHookePiecewise : public GranSubModNormal {
public:
GranSubModNormalHookePiecewise(class GranularModel *, class LAMMPS *);
void coeffs_to_local() override;
double calculate_forces();
protected:
double k1, k2, delta_switch;
};
class GranSubModNormalHookePiecewise : public GranSubModNormal {
public:
GranSubModNormalHookePiecewise(class GranularModel *, class LAMMPS *);
void coeffs_to_local() override;
double calculate_forces() override;
protected:
double k1, k2, delta_switch;
};
} // namespace Granular_NS
} // namespace LAMMPS_NS
@ -147,7 +144,8 @@ and ``gran_sub_mod_custom.cpp``
using namespace LAMMPS_NS;
using namespace Granular_NS;
GranSubModNormalHookePiecewise::GranSubModNormalHookePiecewise(GranularModel *gm, LAMMPS *lmp) : GranSubModNormal(gm, lmp)
GranSubModNormalHookePiecewise::GranSubModNormalHookePiecewise(GranularModel *gm, LAMMPS *lmp) :
GranSubModNormal(gm, lmp)
{
num_coeffs = 4;
}

25
doc/src/Modify_style.rst
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@ -40,13 +40,14 @@ conditions. This is the GNU public license in version 2 (not 3 or later)
for the publicly distributed versions, e.g. on the LAMMPS homepage or on
GitHub. On request we also make a version of LAMMPS available under
LGPL 2.1 terms; this will usually be the latest available or a previous
stable version with a few LGPL 2.1 incompatible files removed.
stable version with a few LGPL 2.1 incompatible files removed. More details
are found on the :doc:`LAMMPS open-source license page <Intro_opensource>`.
Your new source files should have the LAMMPS copyright, GPL notice, and
your name and email address at the top, like other user-contributed
LAMMPS source files.
Contributions may be under a different license for long as that
Contributions may be under a different license as long as that
license does not conflict with the aforementioned terms. Contributions
that use code with a conflicting license can be split into two parts:
@ -58,7 +59,7 @@ that use code with a conflicting license can be split into two parts:
Please note, that this split licensed mode may complicate including the
contribution in binary packages.
Using Pull Requests on GitHub (preferred)
Using pull requests on GitHub (preferred)
-----------------------------------------
All contributions to LAMMPS are processed as pull requests on GitHub
@ -71,7 +72,7 @@ depends on the amount of time required to prepare the pull request and
free time available by the LAMMPS developer in question to spend on this
task.
Integration Testing (strict)
Integration testing (strict)
----------------------------
Contributed code, like all pull requests, must pass the automated
@ -159,7 +160,7 @@ decks.
similar is acceptable when used to avoid unwanted domain decomposition
of empty volumes).
- outside of the log files no generated output should be included
- outside of the log files, no generated output should be included
- custom thermo_style settings may not include output measuring CPU or other time
as that makes comparing the thermo output between different runs more complicated.
@ -169,7 +170,7 @@ decks.
- the total file size of all the inputs and outputs should be small
- where possible potential files from the "potentials" folder or data
- where possible, potential files from the "potentials" folder or data
file from other folders should be re-used through symbolic links
Howto document (optional)
@ -187,7 +188,7 @@ your documentation, README files and examples, and the easier you make
it for people to get started, the more likely it is that users will try
out your new feature.
Programming Style Requirements (varied)
Programming style requirements (varied)
---------------------------------------
The LAMMPS developers aim to employ a consistent programming style and
@ -231,7 +232,7 @@ list all non-conforming lines. By adding the `-f` flag to the command
line, they will modify the flagged files to try removing the detected
issues.
Indentation and Placement of Braces (strongly preferred)
Indentation and placement of braces (strongly preferred)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
LAMMPS uses 2 characters per indentation level and lines should be
@ -240,7 +241,7 @@ kept within 100 characters wide.
For new files added to the "src" tree, a `clang-format
<https://clang.llvm.org/docs/ClangFormat.html>`_ configuration file is
provided under the name `.clang-format`. This file is compatible with
clang-format version 8 and later. With that file present files can be
clang-format version 8 and later. With that file present, files can be
reformatted according to the configuration with a command like:
`clang-format -i new-file.cpp`. Ideally, this is done while writing the
code or before a pull request is submitted. Blocks of code where the
@ -302,7 +303,7 @@ The core of LAMMPS is written in C++11 in a style that can be mostly
described as "C with classes". Advanced C++ features like operator
overloading or excessive use of templates are avoided with the intent to
keep the code readable to programmers that have limited C++ programming
experience. C++ constructs are acceptable when they help improving the
experience. C++ constructs are acceptable when they help improve the
readability and reliability of the code, e.g. when using the
`std::string` class instead of manipulating pointers and calling the
string functions of the C library. In addition a collection of
@ -313,7 +314,7 @@ portability are provided.
Included Fortran code has to be compatible with the Fortran 2003
standard. Python code must be compatible with Python 3.5. Large parts
or LAMMPS (including the :ref:`PYTHON package <PKG-PYTHON>`) are also
of LAMMPS (including the :ref:`PYTHON package <PKG-PYTHON>`) are also
compatible with Python 2.7. Compatibility with Python 2.7 is
desirable, but compatibility with Python 3.5 is **required**.
@ -432,7 +433,7 @@ you are uncertain, please ask.
- Please use clang-format only to reformat files that you have
contributed. For header files containing a ``SomeStyle(keyword,
ClassName)`` macros it is required to have this macro embedded with a
pair of ``// clang-format off``, ``// clang-format on`` commends and
pair of ``// clang-format off``, ``// clang-format on`` comments and
the line must be terminated with a semi-colon (;). Example:
.. code-block:: c++

22
doc/src/angle_dipole.rst
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@ -28,15 +28,15 @@ The *dipole* angle style is used to control the orientation of a dipolar
atom within a molecule :ref:`(Orsi) <Orsi>`. Specifically, the *dipole* angle
style restrains the orientation of a point dipole :math:`\mu_j` (embedded in atom
:math:`j`) with respect to a reference (bond) vector
:math:`\vec{r_{ij}} = \vec{r_i} - \vec{r_j}`, where :math:`i` is another atom of
:math:`\vec{r}_{ij} = \vec{r}_i - \vec{r}_j`, where :math:`i` is another atom of
the same molecule (typically, :math:`i` and :math:`j` are also covalently bonded).
It is convenient to define an angle gamma between the 'free' vector :math:`\vec{\mu_j}`
and the reference (bond) vector :math:`\vec{r_{ij}}`:
It is convenient to define an angle gamma between the 'free' vector :math:`\vec{\mu}_j`
and the reference (bond) vector :math:`\vec{r}_{ij}`:
.. math::
\cos\gamma = \frac{\vec{\mu_j}\cdot\vec{r_{ij}}}{\mu_j\,r_{ij}}
\cos\gamma = \frac{\vec{\mu}_j\cdot\vec{r}_{ij}}{\mu_j\,r_{ij}}
The *dipole* angle style uses the potential:
@ -53,23 +53,23 @@ potential using the 'chain rule' as in appendix C.3 of
.. math::
\vec{T_j} = \frac{2K(\cos\gamma - \cos\gamma_0)}{\mu_j\,r_{ij}}\, \vec{r_{ij}} \times \vec{\mu_j}
\vec{T}_j = \frac{2K(\cos\gamma - \cos\gamma_0)}{\mu_j\,r_{ij}}\, \vec{r}_{ij} \times \vec{\mu}_j
Example: if :math:`\gamma_0` is set to 0 degrees, the torque generated by
the potential will tend to align the dipole along the reference
direction defined by the (bond) vector :math:`\vec{r_{ij}}` (in other words, :math:`\vec{\mu_j}` is
direction defined by the (bond) vector :math:`\vec{r}_{ij}` (in other words, :math:`\vec{\mu}_j` is
restrained to point towards atom :math:`i`).
The dipolar torque :math:`\vec{T_j}` must be counterbalanced in order to conserve
The dipolar torque :math:`\vec{T}_j` must be counterbalanced in order to conserve
the local angular momentum. This is achieved via an additional force
couple generating a torque equivalent to the opposite of :math:`\vec{T_j}`:
couple generating a torque equivalent to the opposite of :math:`\vec{T}_j`:
.. math::
-\vec{T_j} & = \vec{r_{ij}} \times \vec{F_i} \\
\vec{F_j} & = -\vec{F_i}
-\vec{T}_j & = \vec{r}_{ij} \times \vec{F}_i \\
\vec{F}_j & = -\vec{F}_i
where :math:`\vec{F_i}` and :math:`\vec{F_j}` are applied on atoms :math:`i`
where :math:`\vec{F}_i` and :math:`\vec{F}_j` are applied on atoms :math:`i`
and :math:`j`, respectively.
The following coefficients must be defined for each angle type via the

10
doc/src/compute_erotate_sphere.rst
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@ -1,8 +1,12 @@
.. index:: compute erotate/sphere
.. index:: compute erotate/sphere/kk
compute erotate/sphere command
==============================
Accelerator Variants: *erotate/sphere/kk*
Syntax
""""""
@ -36,6 +40,12 @@ is the particle's angular velocity.
spheres, not disks, meaning their moment of inertia will be the same
as in 3d.
----------
.. include:: accel_styles.rst
----------
Output info
"""""""""""

4
doc/src/compute_ptm_atom.rst
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@ -66,8 +66,8 @@ The deviation is calculated as:
\text{RMSD}(\mathbf{u}, \mathbf{v})
= \min_{s, \mathbf{Q}} \sqrt{\frac{1}{N} \sum\limits_{i=1}^{N}
{\left\lVert s[\vec{u_i} - \mathbf{\bar{u}}]
- \mathbf{Q} \cdot \vec{v_i} \right\rVert}^2}
{\left\lVert s[\vec{u}_i - \mathbf{\bar{u}}]
- \mathbf{Q} \cdot \vec{v}_i \right\rVert}^2}
Here, :math:`\vec u` and :math:`\vec v` contain the coordinates of the local
and ideal structures respectively, :math:`s` is a scale factor, and

5
doc/src/compute_saed.rst
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@ -246,8 +246,9 @@ All array values calculated by this compute are "intensive".
Restrictions
""""""""""""
This compute is part of the DIFFRACTION package. It is only
enabled if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info.
This compute is part of the DIFFRACTION package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
The compute_saed command does not work for triclinic cells.

22
doc/src/compute_tally.rst
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@ -187,16 +187,22 @@ Both the scalar and vector values calculated by this compute are
Restrictions
""""""""""""
This compute is part of the TALLY package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info.
This compute is part of the TALLY package. It is only enabled if LAMMPS
was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
Not all pair styles can be evaluated in a pairwise mode as required by
this compute. For example, 3-body and other many-body potentials,
such as :doc:`Tersoff <pair_tersoff>` and
:doc:`Stillinger-Weber <pair_sw>` cannot be used. :doc:`EAM <pair_eam>`
potentials only include the pair potential portion of the EAM
interaction when used by this compute, not the embedding term. Also
bonded or Kspace interactions do not contribute to this compute.
this compute. For example, 3-body and other many-body potentials, such
as :doc:`Tersoff <pair_tersoff>` and :doc:`Stillinger-Weber <pair_sw>`
cannot be used. :doc:`EAM <pair_eam>` potentials only include the pair
potential portion of the EAM interaction when used by this compute, not
the embedding term. Also bonded or Kspace interactions do not
contribute to this compute.
These computes are not compatible with accelerated pair styles from the
GPU, INTEL, KOKKOS, or OPENMP packages. They will either create an error
or print a warning when required data was not tallied in the required way
and thus the data acquisition functions from these computes not called.
When used with dynamic groups, a :doc:`run 0 <run>` command needs to
be inserted in order to initialize the dynamic groups before accessing

51
doc/src/fix_dpd_source.rst
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@ -18,18 +18,21 @@ Syntax
* ID, group-ID are documented in :doc:`fix <fix>` command
* edpd/source or tdpd/source = style name of this fix command
* index (only specified for tdpd/source) = index of chemical species (1 to Nspecies)
* keyword = *sphere* or *cuboid*
* keyword = *sphere* or *cuboid* or *region*
.. parsed-literal::
*sphere* values = cx,cy,cz,radius,source
*sphere* args = cx cy cz radius source
cx,cy,cz = x,y,z center of spherical domain (distance units)
radius = radius of a spherical domain (distance units)
source = heat source or concentration source (flux units, see below)
*cuboid* values = cx,cy,cz,dLx,dLy,dLz,source
cx,cy,cz = x,y,z lower left corner of a cuboid domain (distance units)
*cuboid* values = cx cy cz dLx dLy dLz source
cx,cy,cz = x,y,z center of a cuboid domain (distance units)
dLx,dLy,dLz = x,y,z side length of a cuboid domain (distance units)
source = heat source or concentration source (flux units, see below)
*region* values = region-ID source
region = ID of region for heat or concentration source
source = heat source or concentration source (flux units, see below)
Examples
""""""""
@ -40,6 +43,7 @@ Examples
fix 1 all edpd/source cuboid 0.0 0.0 0.0 20.0 10.0 10.0 -0.01
fix 1 all tdpd/source 1 sphere 5.0 0.0 0.0 5.0 0.01
fix 1 all tdpd/source 2 cuboid 0.0 0.0 0.0 20.0 10.0 10.0 0.01
fix 1 all tdpd/source 1 region lower -0.01
Description
"""""""""""
@ -57,37 +61,50 @@ heat conduction with a source term (see Fig.12 in :ref:`(Li2014) <Li2014b>`)
or diffusion with a source term (see Fig.1 in :ref:`(Li2015) <Li2015b>`), as
an analog of a periodic Poiseuille flow problem.
If the *sphere* keyword is used, the *cx,cy,cz,radius* defines a
spherical domain to apply the source flux to.
.. deprecated:: TBD
If the *cuboid* keyword is used, the *cx,cy,cz,dLx,dLy,dLz* defines a
cuboid domain to apply the source flux to.
The *sphere* and *cuboid* keywords will be removed in a future version
of LAMMPS. The same functionality and more can be achieved with a region.
If the *sphere* keyword is used, the *cx, cy, cz, radius* values define
a spherical domain to apply the source flux to.
If the *cuboid* keyword is used, the *cx, cy, cz, dLx, dLy, dLz* define
a cuboid domain to apply the source flux to.
If the *region* keyword is used, the *region-ID* selects which
:doc:`region <region>` to apply the source flux to.
----------
Restart, fix_modify, output, run start/stop, minimize info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
No information about this fix is written to :doc:`binary restart files <restart>`. None of the :doc:`fix_modify <fix_modify>` options
are relevant to this fix. No global or per-atom quantities are stored
by this fix for access by various :doc:`output commands <Howto_output>`.
No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. This fix is not invoked during :doc:`energy minimization <minimize>`.
No information of these fixes is written to :doc:`binary restart files
<restart>`. None of the :doc:`fix_modify <fix_modify>` options are
relevant to these fixes. No global or per-atom quantities are stored by
these fixes for access by various :doc:`output commands <Howto_output>`.
No parameter of these fixes can be used with the *start/stop* keywords
of the :doc:`run <run>` command. These fixes are not invoked during
:doc:`energy minimization <minimize>`.
Restrictions
""""""""""""
This fix is part of the DPD-MESO package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info.
These fixes are part of the DPD-MESO package. They are only enabled if
LAMMPS was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
Fix *edpd/source* must be used with the :doc:`pair_style edpd <pair_mesodpd>` command. Fix *tdpd/source* must be used with the
Fix *edpd/source* must be used with the :doc:`pair_style edpd
<pair_mesodpd>` command. Fix *tdpd/source* must be used with the
:doc:`pair_style tdpd <pair_mesodpd>` command.
Related commands
""""""""""""""""
:doc:`pair_style edpd <pair_mesodpd>`, :doc:`pair_style tdpd <pair_mesodpd>`,
:doc:`compute edpd/temp/atom <compute_edpd_temp_atom>`, :doc:`compute tdpd/cc/atom <compute_tdpd_cc_atom>`
:doc:`compute edpd/temp/atom <compute_edpd_temp_atom>`,
:doc:`compute tdpd/cc/atom <compute_tdpd_cc_atom>`
Default
"""""""

17
doc/src/fix_mdi_qm.rst
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@ -280,20 +280,25 @@ invoked by the :doc:`minimize <minimize>` command.
Restrictions
""""""""""""
This command is part of the MDI package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package
This fix is part of the MDI package. It is only enabled if LAMMPS
was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
To use LAMMPS as an MDI driver in conjunction with other MDI-enabled
codes (MD or QM codes), the :doc:`units <units>` command should be
used to specify *real* or *metal* units. This will ensure the correct
unit conversions between LAMMPS and MDI units. The other code will
also perform similar unit conversions into its preferred units.
codes (MD or QM codes), the :doc:`units <units>` command should be used
to specify *real* or *metal* units. This will ensure the correct unit
conversions between LAMMPS and MDI units. The other code will also
perform similar unit conversions into its preferred units.
LAMMPS can also be used as an MDI driver in other unit choices it
supports, e.g. *lj*, but then no unit conversion to MDI units is
performed.
If this fix is used in conjunction with a QM code that does not support
periodic boundary conditions (more specifically, a QM code that does not
support the ``>CELL`` MDI command), the LAMMPS system must be fully
non-periodic. I.e. no dimension of the system can be periodic.
Related commands
""""""""""""""""

17
doc/src/fix_mdi_qmmm.rst
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@ -251,15 +251,20 @@ minimization, invoked by the :doc:`minimize <minimize>` command.
Restrictions
""""""""""""
This command is part of the MDI package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package
This command is part of the MDI package. It is only enabled if LAMMPS
was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
To use LAMMPS as an MDI driver in conjunction with other MDI-enabled
codes (MD or QM codes), the :doc:`units <units>` command should be
used to specify *real* or *metal* units. This will ensure the correct
unit conversions between LAMMPS and MDI units. The other code will
also perform similar unit conversions into its preferred units.
codes (MD or QM codes), the :doc:`units <units>` command should be used
to specify *real* or *metal* units. This will ensure the correct unit
conversions between LAMMPS and MDI units. The other code will also
perform similar unit conversions into its preferred units.
If this fix is used in conjunction with a QM code that does not support
periodic boundary conditions (more specifically, a QM code that does not
support the ``>CELL`` MDI command), the LAMMPS system must be fully
non-periodic. I.e. no dimension of the system can be periodic.
Related commands
""""""""""""""""

18
doc/src/fix_precession_spin.rst
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@ -103,15 +103,15 @@ possible easy axis for the magnetic spins in the defined group:
H_{cubic} = -\sum_{{ i}=1}^{N} K_{1}
\Big[
\left(\vec{s}_{i} \cdot \vec{n_1} \right)^2
\left(\vec{s}_{i} \cdot \vec{n_2} \right)^2 +
\left(\vec{s}_{i} \cdot \vec{n_2} \right)^2
\left(\vec{s}_{i} \cdot \vec{n_3} \right)^2 +
\left(\vec{s}_{i} \cdot \vec{n_1} \right)^2
\left(\vec{s}_{i} \cdot \vec{n_3} \right)^2 \Big]
+K_{2}^{(c)} \left(\vec{s}_{i} \cdot \vec{n_1} \right)^2
\left(\vec{s}_{i} \cdot \vec{n_2} \right)^2
\left(\vec{s}_{i} \cdot \vec{n_3} \right)^2
\left(\vec{s}_{i} \cdot \vec{n}_1 \right)^2
\left(\vec{s}_{i} \cdot \vec{n}_2 \right)^2 +
\left(\vec{s}_{i} \cdot \vec{n}_2 \right)^2
\left(\vec{s}_{i} \cdot \vec{n}_3 \right)^2 +
\left(\vec{s}_{i} \cdot \vec{n}_1 \right)^2
\left(\vec{s}_{i} \cdot \vec{n}_3 \right)^2 \Big]
+K_{2}^{(c)} \left(\vec{s}_{i} \cdot \vec{n}_1 \right)^2
\left(\vec{s}_{i} \cdot \vec{n}_2 \right)^2
\left(\vec{s}_{i} \cdot \vec{n}_3 \right)^2
with :math:`K_1` and :math:`K_{2c}` (in eV) the intensity coefficients
and :math:`\vec{n}_1`, :math:`\vec{n}_2` and :math:`\vec{n}_3`

12
doc/src/fix_saed_vtk.rst
View File

@ -163,11 +163,17 @@ intensity outputs.
Restart, fix_modify, output, run start/stop, minimize info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
No information about this fix is written to :doc:`binary restart files <restart>`. None of the :doc:`fix_modify <fix_modify>` options
are relevant to this fix.
This fix is part of the DIFFRACTION package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
No information about this fix is written to :doc:`binary restart files
<restart>`. None of the :doc:`fix_modify <fix_modify>` options are
relevant to this fix.
No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. This fix is not invoked during :doc:`energy minimization <minimize>`.
the :doc:`run <run>` command. This fix is not invoked during
:doc:`energy minimization <minimize>`.
Restrictions
""""""""""""

32
doc/src/fix_wall_gran.rst
View File

@ -1,8 +1,11 @@
.. index:: fix wall/gran
.. index:: fix wall/gran/kk
fix wall/gran command
=====================
Accelerator Variants: *wall/gran/kk*
Syntax
""""""
@ -120,18 +123,17 @@ material.
.. note::
As discussed on the page for :doc:`pair_style gran/\* <pair_gran>`,
versions of LAMMPS before 9Jan09 used a
different equation for Hertzian interactions. This means Hertizian
wall/particle interactions have also changed. They now include a
sqrt(radius) term which was not present before. Also the previous
versions used Kn and Kt from the pairwise interaction and hardwired
dampflag to 1, rather than letting them be specified directly. This
means you can set the values of the wall/particle coefficients
appropriately in the current code to reproduce the results of a
previous Hertzian monodisperse calculation. For example, for the
common case of a monodisperse system with particles of diameter 1, Kn,
Kt, gamma_n, and gamma_s should be set sqrt(2.0) larger than they were
previously.
versions of LAMMPS before 9Jan09 used a different equation for
Hertzian interactions. This means Hertizian wall/particle
interactions have also changed. They now include a sqrt(radius) term
which was not present before. Also the previous versions used Kn and
Kt from the pairwise interaction and hardwired dampflag to 1, rather
than letting them be specified directly. This means you can set the
values of the wall/particle coefficients appropriately in the current
code to reproduce the results of a previous Hertzian monodisperse
calculation. For example, for the common case of a monodisperse
system with particles of diameter 1, Kn, Kt, gamma_n, and gamma_s
should be set sqrt(2.0) larger than they were previously.
The effective mass *m_eff* in the formulas listed on the :doc:`pair_style granular <pair_gran>` page is the mass of the particle for
particle/wall interactions (mass of wall is infinite). If the
@ -190,6 +192,12 @@ conduction model defined in :doc:`pair_style granular <pair_granular>`,
heat flow, and :doc:`fix heat/flow <fix_heat_flow>` to integrate heat
flow.
----------
.. include:: accel_styles.rst
----------
Restart, fix_modify, output, run start/stop, minimize info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

22
doc/src/pair_amoeba.rst
View File

@ -94,22 +94,22 @@ The formulas for the AMOEBA energy terms are:
.. math::
U_{hal} = \epsilon_{ij} \left( \frac{1.07}{\rho_{ij} + 0.07} \right)^7 \left( \frac{1.12}{\rho_{ij}^7 + 0.12} - 2 \right)
U_{multipole} = \vec{M_i}\bold{T_{ij}}\vec{M_j}
\vec{M} = \left( q, \vec{\mu_{perm}}, \bold{\Theta} \right)
U_{polar} = \frac{1}{2}\vec{\mu_i}^{ind} \vec{E_i}^{perm}
U_{hal} = & \epsilon_{ij} \left( \frac{1.07}{\rho_{ij} + 0.07} \right)^7 \left( \frac{1.12}{\rho_{ij}^7 + 0.12} - 2 \right) \\
U_{multipole} = & \vec{M}_i\boldsymbol{T_{ij}}\vec{M}_j, \quad \mbox{with} \quad
\vec{M} = \left(q, \vec{\mu}_{perm}, \boldsymbol{\Theta} \right) \\
U_{polar} = & \frac{1}{2}\vec{\mu}_i^{ind} \vec{E}_i^{perm}
The formulas for the HIPPO energy terms are:
.. math::
U_{multipole} = Z_i \frac{1}{r_{ij}} Z_j + Z_i T_{ij}^{damp} \vec{M_j} + Z_j T_{ji}^{damp} \vec{M_i} + \vec{M_i} T_{ij}^{damp} \vec{M_j}
\vec{M} = \left( Q, \vec{\mu_{perm}}, \bold{\Theta} \right)
U_{polar} = \frac{1}{2}\vec{\mu_i}^{ind} \vec{E_i}^{perm}
U_{qxfer} = \epsilon_i e^{-\eta_j r_{ij}} + \epsilon_j e^{-\eta_i r_{ij}}
U_{repulsion} = \frac{K_i K_j}{r_{ij}} S^2
S^2 = \left( \int{\phi_i \phi_j} dv \right)^2 = \vec{M_i}\bold{T_{ij}^{repulsion}}\vec{M_j}
U_{dispersion} = -\frac{C_6^iC_6^j}{r_{ij}^6} \left( f_{damp}^{dispersion} \right)_{ij}^2
U_{multipole} = & Z_i \frac{1}{r_{ij}} Z_j + Z_i T_{ij}^{damp} \vec{M}_j + Z_j T_{ji}^{damp} \vec{M}_i + \vec{M}_i T_{ij}^{damp} \vec{M}_j, \quad \mbox{with} \quad
\vec{M} = \left(q, \vec{\mu}_{perm}, \boldsymbol{\Theta} \right) \\
U_{polar} = & \frac{1}{2}\vec{\mu}_i^{ind} \vec{E}_i^{perm} \\
U_{qxfer} = & \epsilon_i e^{-\eta_j r_{ij}} + \epsilon_j e^{-\eta_i r_{ij}} \\
U_{repulsion} = & \frac{K_i K_j}{r_{ij}} S^2
S^2 = \left( \int{\phi_i \phi_j} dv \right)^2 = \vec{M}_i\boldsymbol{T_{ij}^{repulsion}}\vec{M}_j \\
U_{dispersion} = & -\frac{C_6^iC_6^j}{r_{ij}^6} \left( f_{damp}^{dispersion} \right)_{ij}^2
.. note::

66
doc/src/pair_dipole.rst
View File

@ -96,29 +96,29 @@ force (F), and torque (T) between particles I and J.
\left(\frac{\sigma}{r}\right)^6 \right] \\
E_{qq} = & \frac{q_i q_j}{r} \\
E_{qp} = & \frac{q}{r^3} (p \bullet \vec{r}) \\
E_{pp} = & \frac{1}{r^3} (\vec{p_i} \bullet \vec{p_j}) -
\frac{3}{r^5} (\vec{p_i} \bullet \vec{r}) (\vec{p_j} \bullet \vec{r}) \\
E_{pp} = & \frac{1}{r^3} (\vec{p}_i \bullet \vec{p}_j) -
\frac{3}{r^5} (\vec{p}_i \bullet \vec{r}) (\vec{p}_j \bullet \vec{r}) \\
& \\
F_{qq} = & \frac{q_i q_j}{r^3} \vec{r} \\
F_{qp} = & -\frac{q}{r^3} \vec{p} + \frac{3q}{r^5}
(\vec{p} \bullet \vec{r}) \vec{r} \\
F_{pp} = & \frac{3}{r^5} (\vec{p_i} \bullet \vec{p_j}) \vec{r} -
\frac{15}{r^7} (\vec{p_i} \bullet \vec{r})
(\vec{p_j} \bullet \vec{r}) \vec{r} +
\frac{3}{r^5} \left[ (\vec{p_j} \bullet \vec{r}) \vec{p_i} +
(\vec{p_i} \bullet \vec{r}) \vec{p_j} \right] \\
F_{pp} = & \frac{3}{r^5} (\vec{p}_i \bullet \vec{p}_j) \vec{r} -
\frac{15}{r^7} (\vec{p}_i \bullet \vec{r})
(\vec{p}_j \bullet \vec{r}) \vec{r} +
\frac{3}{r^5} \left[ (\vec{p}_j \bullet \vec{r}) \vec{p}_i +
(\vec{p}_i \bullet \vec{r}) \vec{p}_j \right] \\
& \\
T_{pq} = T_{ij} = & \frac{q_j}{r^3} (\vec{p_i} \times \vec{r}) \\
T_{qp} = T_{ji} = & - \frac{q_i}{r^3} (\vec{p_j} \times \vec{r}) \\
T_{pp} = T_{ij} = & -\frac{1}{r^3} (\vec{p_i} \times \vec{p_j}) +
\frac{3}{r^5} (\vec{p_j} \bullet \vec{r})
(\vec{p_i} \times \vec{r}) \\
T_{pp} = T_{ji} = & -\frac{1}{r^3} (\vec{p_j} \times \vec{p_i}) +
\frac{3}{r^5} (\vec{p_i} \bullet \vec{r})
(\vec{p_j} \times \vec{r})
T_{pq} = T_{ij} = & \frac{q_j}{r^3} (\vec{p}_i \times \vec{r}) \\
T_{qp} = T_{ji} = & - \frac{q_i}{r^3} (\vec{p}_j \times \vec{r}) \\
T_{pp} = T_{ij} = & -\frac{1}{r^3} (\vec{p}_i \times \vec{p}_j) +
\frac{3}{r^5} (\vec{p}_j \bullet \vec{r})
(\vec{p}_i \times \vec{r}) \\
T_{pp} = T_{ji} = & -\frac{1}{r^3} (\vec{p}_j \times \vec{p}_i) +
\frac{3}{r^5} (\vec{p}_i \bullet \vec{r})
(\vec{p}_j \times \vec{r})
where :math:`q_i` and :math:`q_j` are the charges on the two
particles, :math:`\vec{p_i}` and :math:`\vec{p_j}` are the dipole
particles, :math:`\vec{p}_i` and :math:`\vec{p}_j` are the dipole
moment vectors of the two particles, r is their separation distance,
and the vector r = Ri - Rj is the separation vector between the two
particles. Note that Eqq and Fqq are simply Coulombic energy and
@ -163,8 +163,8 @@ energy (E), force (F), and torque (T) between particles I and J:
2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p}\bullet\vec{r}) \\
E_{pp} = & \left[1-4\left(\frac{r}{r_c}\right)^{\!3} +
3\left(\frac{r}{r_c}\right)^{\!4}\right]\left[\frac{1}{r^3}
(\vec{p_i} \bullet \vec{p_j}) - \frac{3}{r^5}
(\vec{p_i} \bullet \vec{r}) (\vec{p_j} \bullet \vec{r})\right] \\
(\vec{p}_i \bullet \vec{p}_j) - \frac{3}{r^5}
(\vec{p}_i \bullet \vec{r}) (\vec{p}_j \bullet \vec{r})\right] \\
& \\
F_{LJ} = & \left\{\left[48\epsilon \left(\frac{\sigma}{r}\right)^{\!12} -
@ -182,37 +182,37 @@ energy (E), force (F), and torque (T) between particles I and J:
\frac{q}{r^3}\left[1-3\left(\frac{r}{r_c}\right)^{\!2} +
2\left(\frac{r}{r_c}\right)^{\!3}\right] \vec{p} \\
F_{pp} = &\frac{3}{r^5}\Bigg\{\left[1-\left(\frac{r}{r_c}\right)^{\!4}\right]
\left[(\vec{p_i}\bullet\vec{p_j}) - \frac{3}{r^2} (\vec{p_i}\bullet\vec{r})
(\vec{p_j} \bullet \vec{r})\right] \vec{r} + \\
\left[(\vec{p}_i\bullet\vec{p}_j) - \frac{3}{r^2} (\vec{p}_i\bullet\vec{r})
(\vec{p}_j \bullet \vec{r})\right] \vec{r} + \\
& \left[1 -
4\left(\frac{r}{r_c}\right)^{\!3}+3\left(\frac{r}{r_c}\right)^{\!4}\right]
\left[ (\vec{p_j} \bullet \vec{r}) \vec{p_i} + (\vec{p_i} \bullet \vec{r})
\vec{p_j} -\frac{2}{r^2} (\vec{p_i} \bullet \vec{r})
(\vec{p_j} \bullet \vec{r})\vec{r}\right] \Bigg\}
\left[ (\vec{p}_j \bullet \vec{r}) \vec{p}_i + (\vec{p}_i \bullet \vec{r})
\vec{p}_j -\frac{2}{r^2} (\vec{p}_i \bullet \vec{r})
(\vec{p}_j \bullet \vec{r})\vec{r}\right] \Bigg\}
.. math::
T_{pq} = T_{ij} = & \frac{q_j}{r^3} \left[ 1 -
3\left(\frac{r}{r_c}\right)^{\!2} +
2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p_i}\times\vec{r}) \\
2\left(\frac{r}{r_c}\right)^{\!3}\right] (\vec{p}_i\times\vec{r}) \\
T_{qp} = T_{ji} = & - \frac{q_i}{r^3} \left[ 1 -
3\left(\frac{r}{r_c}\right)^{\!2} +
2\left(\frac{r}{r_c}\right)^{\!3} \right] (\vec{p_j}\times\vec{r}) \\
2\left(\frac{r}{r_c}\right)^{\!3} \right] (\vec{p}_j\times\vec{r}) \\
T_{pp} = T_{ij} = & -\frac{1}{r^3}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} +
e3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_i} \times \vec{p_j}) + \\
e3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p}_i \times \vec{p}_j) + \\
& \frac{3}{r^5}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} +
3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_j}\bullet\vec{r})
(\vec{p_i} \times \vec{r}) \\
3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p}_j\bullet\vec{r})
(\vec{p}_i \times \vec{r}) \\
T_{pp} = T_{ji} = & -\frac{1}{r^3}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} +
3\left(\frac{r}{r_c}\right)^{\!4}\right](\vec{p_j} \times \vec{p_i}) + \\
3\left(\frac{r}{r_c}\right)^{\!4}\right](\vec{p}_j \times \vec{p}_i) + \\
& \frac{3}{r^5}\left[1-4\left(\frac{r}{r_c}\right)^{\!3} +
3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p_i} \bullet \vec{r})
(\vec{p_j} \times \vec{r})
3\left(\frac{r}{r_c}\right)^{\!4}\right] (\vec{p}_i \bullet \vec{r})
(\vec{p}_j \times \vec{r})
where :math:`\epsilon` and :math:`\sigma` are the standard LJ
parameters, :math:`r_c` is the cutoff, :math:`q_i` and :math:`q_j` are
the charges on the two particles, :math:`\vec{p_i}` and
:math:`\vec{p_j}` are the dipole moment vectors of the two particles,
the charges on the two particles, :math:`\vec{p}_i` and
:math:`\vec{p}_j` are the dipole moment vectors of the two particles,
r is their separation distance, and the vector r = Ri - Rj is the
separation vector between the two particles. Note that Eqq and Fqq
are simply Coulombic energy and force, Fij = -Fji as symmetric forces,

4
doc/src/pair_dpd.rst
View File

@ -68,13 +68,13 @@ of 3 terms
\vec{f} = & (F^C + F^D + F^R) \hat{r_{ij}} \qquad \qquad r < r_c \\
F^C = & A w(r) \\
F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v_{ij}}) \\
F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v}_{ij}) \\
F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \\
w(r) = & 1 - \frac{r}{r_c}
where :math:`F^C` is a conservative force, :math:`F^D` is a dissipative
force, and :math:`F^R` is a random force. :math:`\hat{r_{ij}}` is a
unit vector in the direction :math:`r_i - r_j`, :math:`\vec{v_{ij}}` is
unit vector in the direction :math:`r_i - r_j`, :math:`\vec{v}_{ij}` is
the vector difference in velocities of the two atoms :math:`\vec{v}_i -
\vec{v}_j`, :math:`\alpha` is a Gaussian random number with zero mean
and unit variance, *dt* is the timestep size, and :math:`w(r)` is a

8
doc/src/pair_dpd_fdt.rst
View File

@ -56,13 +56,13 @@ given as a sum of 3 terms
\vec{f} = & (F^C + F^D + F^R) \hat{r_{ij}} \qquad \qquad r < r_c \\
F^C = & A w(r) \\
F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v_{ij}}) \\
F^D = & - \gamma w^2(r) (\hat{r_{ij}} \bullet \vec{v}_{ij}) \\
F^R = & \sigma w(r) \alpha (\Delta t)^{-1/2} \\
w(r) = & 1 - \frac{r}{r_c}
where :math:`F^C` is a conservative force, :math:`F^D` is a dissipative
force, and :math:`F^R` is a random force. :math:`\hat{r_{ij}}` is a
unit vector in the direction :math:`r_i - r_j`, :math:`\vec{v_{ij}}` is
unit vector in the direction :math:`r_i - r_j`, :math:`\vec{v}_{ij}` is
the vector difference in velocities of the two atoms, :math:`\vec{v}_i -
\vec{v}_j`, :math:`\alpha` is a Gaussian random number with zero mean
and unit variance, *dt* is the timestep size, and :math:`w(r)` is a
@ -99,9 +99,9 @@ energies are computed within style *dpd/fdt/energy* as:
.. math::
du_{i}^{cond} = & \kappa_{ij}(\frac{1}{\theta_{i}}-\frac{1}{\theta_{j}})\omega_{ij}^{2} + \alpha_{ij}\omega_{ij}\zeta_{ij}^{q}(\Delta{t})^{-1/2} \\
du_{i}^{mech} = & -\frac{1}{2}\gamma_{ij}\omega_{ij}^{2}(\frac{\vec{r_{ij}}}{r_{ij}}\bullet\vec{v_{ij}})^{2} -
du_{i}^{mech} = & -\frac{1}{2}\gamma_{ij}\omega_{ij}^{2}(\frac{\vec{r}_{ij}}{r_{ij}}\bullet\vec{v}_{ij})^{2} -
\frac{\sigma^{2}_{ij}}{4}(\frac{1}{m_{i}}+\frac{1}{m_{j}})\omega_{ij}^{2} -
\frac{1}{2}\sigma_{ij}\omega_{ij}(\frac{\vec{r_{ij}}}{r_{ij}}\bullet\vec{v_{ij}})\zeta_{ij}(\Delta{t})^{-1/2}
\frac{1}{2}\sigma_{ij}\omega_{ij}(\frac{\vec{r}_{ij}}{r_{ij}}\bullet\vec{v}_{ij})\zeta_{ij}(\Delta{t})^{-1/2}
where

4
doc/src/pair_granular.rst
View File

@ -650,13 +650,13 @@ For *heat* *area*, the heat
.. math::
Q = k_{s} a \Delta T
Q = k_{s} A \Delta T
where :math:`\Delta T` is the difference in the two particles' temperature,
:math:`k_{s}` is a non-negative numeric value for the conductivity, and
:math:`a` is the area of the contact and depends on the normal force model.
:math:`A` is the area of the contact and depends on the normal force model.
Note that the option *none* must either be used in all or none of of the
*pair_coeff* calls. See :doc:`fix heat/flow <fix_heat_flow>` and

14
doc/src/pair_pace.rst
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@ -48,9 +48,9 @@ Description
Pair style *pace* computes interactions using the Atomic Cluster
Expansion (ACE), which is a general expansion of the atomic energy in
multi-body basis functions. :ref:`(Drautz) <Drautz20191>`. The *pace*
multi-body basis functions. :ref:`(Drautz19) <Drautz20191>`. The *pace*
pair style provides an efficient implementation that is described in
this paper :ref:`(Lysogorskiy) <Lysogorskiy20211>`.
this paper :ref:`(Lysogorskiy21) <Lysogorskiy20211>`.
In ACE, the total energy is decomposed into a sum over atomic
energies. The energy of atom *i* is expressed as a linear or non-linear
@ -91,7 +91,7 @@ Extrapolation grade
Calculation of extrapolation grade in PACE is implemented in `pair_style
pace/extrapolation`. It is based on the MaxVol algorithm similar to
Moment Tensor Potential (MTP) by Shapeev et al. and is described in
:ref:`(Lysogorskiy2) <Lysogorskiy2022>`. In order to compute
:ref:`(Lysogorskiy23) <Lysogorskiy2023>`. In order to compute
extrapolation grade one needs to provide:
#. ACE potential in B-basis form (`.yaml` format) and
@ -182,12 +182,12 @@ recursive, chunksize = 4096,
.. _Drautz20191:
**(Drautz)** Drautz, Phys Rev B, 99, 014104 (2019).
**(Drautz19)** Drautz, Phys Rev B, 99, 014104 (2019).
.. _Lysogorskiy20211:
**(Lysogorskiy)** Lysogorskiy, van der Oord, Bochkarev, Menon, Rinaldi, Hammerschmidt, Mrovec, Thompson, Csanyi, Ortner, Drautz, npj Comp Mat, 7, 97 (2021).
**(Lysogorskiy21)** Lysogorskiy, van der Oord, Bochkarev, Menon, Rinaldi, Hammerschmidt, Mrovec, Thompson, Csanyi, Ortner, Drautz, npj Comp Mat, 7, 97 (2021).
.. _Lysogorskiy2022:
.. _Lysogorskiy2023:
**(Lysogorskiy2022)** Lysogorskiy, Bochkarev, Mrovec, Drautz, arXiv:2212.08716 (2022).
**(Lysogorskiy23)** Lysogorskiy, Bochkarev, Mrovec, Drautz, Phys Rev Mater, 7, 043801 (2023) / arXiv:2212.08716 (2022).

13
doc/src/pair_smtbq.rst
View File

@ -23,8 +23,9 @@ Description
This pair style computes a variable charge SMTB-Q (Second-Moment
tight-Binding QEq) potential as described in :ref:`SMTB-Q_1 <SMTB-Q_1>` and
:ref:`SMTB-Q_2 <SMTB-Q_2>`. Briefly, the energy of metallic-oxygen systems
is given by three contributions:
:ref:`SMTB-Q_2 <SMTB-Q_2>`.
This potential was first proposed in :ref:`SMTB-Q_0 <SMTB-Q_0>`.
Briefly, the energy of metallic-oxygen systems is given by three contributions:
.. math::
@ -208,7 +209,7 @@ For each cations (metal):
6) Coordination parameter:
* First (:math:`r_{1n}`) and second (:math:`r_{2n}`) neighbor distances
in Angstrom
in angstroms
* Divider line
7) Charge initialization mode:
@ -306,6 +307,12 @@ and R. Tetot, Comput. Mater. Sci. 111 (2016) 181-189
----------
.. _SMTB-Q_0:
**(SMTB-Q_0)** A. Hallil, E. Amzallag, S. Landron, R. Tetot,
Surface Science 605 738-745 (2011);
R. Tetot, A. Hallil, J. Creuze and I. Braems, EPL, 83 40001 (2008)
.. _SMTB-Q_1:
**(SMTB-Q_1)** N. Salles, O. Politano, E. Amzallag, R. Tetot,

2
doc/utils/check-styles.py
View File

@ -227,6 +227,8 @@ for header in headers:
register_style(reader,style,info)
elif m[0] == 'Region':
register_style(region,style,info)
elif m[0] == 'GranSubMod':
pass # ignore GranSubMod styles for now
else:
print("Skipping over: ",m)

4
doc/utils/requirements.txt
View File

@ -1,6 +1,6 @@
Sphinx < 6.0.0
Sphinx >= 5.0.0, <7.0.0
sphinxcontrib-spelling
sphinxcontrib-jquery >=3.0.0
sphinxcontrib-jquery
git+https://github.com/akohlmey/sphinx-fortran@parallel-read
sphinx_tabs
breathe

19
doc/utils/sphinx-config/_themes/lammps_theme/__init__.py
View File

@ -12,7 +12,7 @@ from sphinx.locale import _
from sphinx.util.logging import getLogger
__version__ = '1.1.1'
__version__ = '1.2.0'
__version_full__ = __version__
logger = getLogger(__name__)
@ -40,15 +40,24 @@ def extend_html_context(app, pagename, templatename, context, doctree):
# See http://www.sphinx-doc.org/en/stable/theming.html#distribute-your-theme-as-a-python-package
def setup(app):
if python_version[0] < 3:
logger.warning("Python 2 is deprecated with sphinx_rtd_theme, update to Python 3")
logger.warning("Python 2 is deprecated with lammps_theme, update to Python 3")
app.require_sphinx('1.6')
if sphinx_version <= (2, 0, 0):
logger.warning("Sphinx 1.x is deprecated with sphinx_rtd_theme, update to Sphinx 2.x or greater")
logger.warning("Sphinx 1.x is deprecated with lammps_theme, update to Sphinx 2.x or greater")
if not app.config.html_experimental_html5_writer:
logger.warning("'html4_writer' is deprecated with sphinx_rtd_theme")
logger.warning("'html4_writer' is deprecated with lammps_theme")
else:
if app.config.html4_writer:
logger.warning("'html4_writer' is deprecated with sphinx_rtd_theme")
logger.warning("'html4_writer' is deprecated with lammps_theme")
# Since Sphinx 6, jquery isn't bundled anymore and we need to ensure that
# the sphinxcontrib-jquery extension is enabled.
# See: https://dev.readthedocs.io/en/latest/design/sphinx-jquery.html
if sphinx_version >= (6, 0, 0):
# Documentation of Sphinx guarantees that an extension is added and
# enabled at most once.
# See: https://www.sphinx-doc.org/en/master/extdev/appapi.html#sphinx.application.Sphinx.setup_extension
app.setup_extension("sphinxcontrib.jquery")
# Register the theme that can be referenced without adding a theme path
app.add_html_theme('lammps_theme', path.abspath(path.dirname(__file__)))

2
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@ -22,7 +22,7 @@
<div role="navigation" aria-label="{{ _('Page navigation') }}">
<ul class="wy-breadcrumbs">
{%- block breadcrumbs %}
<li><a href="{{ pathto(master_doc) }}" class="icon icon-home"></a></li>
<li><a href="{{ pathto(master_doc) }}" class="icon icon-home" aria-label="Home"></a></li>
{%- for doc in parents %}
<li class="breadcrumb-item"><a href="{{ doc.link|e }}">{{ doc.title }}</a></li>
{%- endfor %}

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@ -60,4 +60,3 @@
{%- block extrafooter %} {% endblock %}
</footer>

43
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@ -40,14 +40,14 @@
<link rel="stylesheet" href="{{ pathto(cssfile, 1) }}" type="text/css" />
{%- endfor -%}
{#- FAVICON #}
{%- if favicon %}
{%- if sphinx_version_info < (4, 0) -%}
<link rel="shortcut icon" href="{{ pathto('_static/' + favicon, 1) }}"/>
{%- else %}
<link rel="shortcut icon" href="{{ favicon_url }}"/>
{%- endif %}
{%- endif -%}
{#- FAVICON
favicon_url is the only context var necessary since Sphinx 4.
In Sphinx<4, we use favicon but need to prepend path info.
#}
{%- set _favicon_url = favicon_url | default(pathto('_static/' + (favicon or ""), 1)) %}
{%- if favicon_url or favicon %}
<link rel="shortcut icon" href="{{ _favicon_url }}"/>
{%- endif %}
{#- CANONICAL URL (deprecated) #}
{%- if theme_canonical_url and not pageurl %}
@ -133,27 +133,20 @@
<div class="wy-side-nav-search" {% if theme_style_nav_header_background %} style="background: {{theme_style_nav_header_background}}" {% endif %}>
{%- block sidebartitle %}
{%- if logo and theme_logo_only %}
<a href="{{ pathto(master_doc) }}">
{%- else %}
<a href="{{ pathto(master_doc) }}" class="icon icon-home"> {{ project }}
{%- endif %}
{%- if logo %}
{#- Not strictly valid HTML, but it's the only way to display/scale
it properly, without weird scripting or heaps of work
#}
{%- if sphinx_version_info < (4, 0) -%}
<img src="{{ pathto('_static/' + logo, 1) }}" class="logo" alt="{{ _('Logo') }}"/>
{%- else %}
<img src="{{ logo_url }}" class="logo" alt="{{ _('Logo') }}"/>
{# the logo helper function was removed in Sphinx 6 and deprecated since Sphinx 4 #}
{# the master_doc variable was renamed to root_doc in Sphinx 4 (master_doc still exists in later Sphinx versions) #}
{%- set _logo_url = logo_url|default(pathto('_static/' + (logo or ""), 1)) %}
{%- set _root_doc = root_doc|default(master_doc) %}
<a href="{{ pathto(_root_doc) }}"{% if not theme_logo_only %} class="icon icon-home"{% endif %}>
{% if not theme_logo_only %}{{ project }}{% endif %}
{%- if logo or logo_url %}
<img src="{{ _logo_url }}" class="logo" alt="{{ _('Logo') }}"/>
{%- endif %}
{%- endif %}
</a>
{%- if theme_display_version %}
<div class="lammps_version">Version: <b>{{ current_version }}</b></div>
<div class="lammps_release">git info: {{ release }}</div>
<div class="lammps_version">Version: <b>{{ current_version }}</b></div>
<div class="lammps_release">git info: {{ release }}</div>
{%- endif %}
{%- include "searchbox.html" %}

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@ -1,136 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Tom Kunze <transifex.com@tomabrafix.de>, 2019
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Tom Kunze <transifex.com@tomabrafix.de>, 2019\n"
"Language-Team: German (https://www.transifex.com/readthedocs/teams/101354/de/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: de\n"
"Plural-Forms: nplurals=2; plural=(n != 1);\n"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Auf GitHub bearbeiten"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Auf Bitbucket bearbeiten"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Auf GitLab bearbeiten"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Quelltext anzeigen"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Zurück"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Weiter"
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "Build"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Zuletzt aktualisiert am %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Erstellt mit %(sphinx_web)s mit einem"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "bereitgestellt von %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "%(docstitle)s durchsuchen"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "Über diese Dokumentation"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Index"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Suche"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Copyright"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logo"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr "Bitte aktiviere JavaScript, um die Suchfunktion zu nutzen."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Suchergebnisse"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"Es wurden keine mit deiner Suchanfrage übereinstimmenden Dokumente gefunden."
" Achte darauf, dass alle Wörter richtig geschrieben sind und dass genug "
"Kategorien ausgewählt sind."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Dokumentation durchsuchen"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Versionen"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "Auf Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Projektübersicht"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "Builds"

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@ -8,7 +8,7 @@ msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"POT-Creation-Date: 2023-02-06 15:36+0100\n"
"PO-Revision-Date: 2019-07-16 15:43-0600\n"
"Last-Translator: FULL NAME <EMAIL@ADDRESS>\n"
"Language: en\n"
@ -17,7 +17,7 @@ msgstr ""
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=utf-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Generated-By: Babel 2.11.0\n"
#. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
@ -126,18 +126,18 @@ msgstr ""
msgid "Copyright"
msgstr ""
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
#: sphinx_rtd_theme/layout.html:143
msgid "Logo"
msgstr ""
#. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
#: sphinx_rtd_theme/layout.html:166
msgid "Navigation menu"
msgstr ""
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
#: sphinx_rtd_theme/layout.html:188
msgid "Mobile navigation menu"
msgstr ""

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@ -1,169 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Anthony <aj@ohess.org>, 2019
# Radina Matic <radina.matic@gmail.com>, 2021
# Leonardo J. Caballero G. <leonardocaballero@gmail.com>, 2022
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Leonardo J. Caballero G. <leonardocaballero@gmail.com>, 2022\n"
"Language-Team: Spanish (https://www.transifex.com/readthedocs/teams/101354/es/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: es\n"
"Plural-Forms: nplurals=3; plural=n == 1 ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Editar en GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Editar en Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Editar en GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Ver código fuente de la página"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Anterior"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Siguiente"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Pie de página"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Derechos de autor</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Derechos de autor %(copyright)s."
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "Compilación"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "Revisión"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Actualizado por última vez el %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Compilado con %(sphinx_web)s usando un"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documentation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "tema"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "proporcionado por %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Buscar en %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "Sobre esta documentación"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Índice"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Búsqueda"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Derechos de autor"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logotipo"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr ""
"Por favor, active JavaScript para habilitar la funcionalidad de búsqueda."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Resultados de la búsqueda"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"Su búsqueda no coincide con ningún documento. Por favor, asegúrese de que "
"todas las palabras estén correctamente escritas y que usted haya "
"seleccionado las suficientes categorías."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Buscar documentos"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Versiones"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Descargas"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "En Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Página de Proyecto"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "Compilaciones"

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@ -1,166 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Anthony <aj@ohess.org>, 2020
# Ivar Smolin <okul@linux.ee>, 2021
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Ivar Smolin <okul@linux.ee>, 2021\n"
"Language-Team: Estonian (https://www.transifex.com/readthedocs/teams/101354/et/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: et\n"
"Plural-Forms: nplurals=2; plural=(n != 1);\n"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Muuda GitHubis"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Muuda Bitbucketis"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Muuda GitLabis"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Vaata lehe lähtekoodi"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Eelmine"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Järgmine"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Jalus"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Autoriõigus</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Autoriõigus %(copyright)s."
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "Ehitus"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "Redaktsioon"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Viimati uuendatud %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Ehitatud %(sphinx_web)s'iga,"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documentation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "kujundusteema"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "on loonud %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Otsi dokumendist %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "Nende dokumentide kirjeldused"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Indeks"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Otsing"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Autoriõigus"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logo"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr "Otsimisfunktsiooni lubamiseks aktiveeri palun JavaScript"
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Otsingu tulemused"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"Sinu otsingule ei vastanud ükski dokument. Palun veendu, et kõik sisestatud "
"sõnad on õigesti kirjutatud ja sa oled valikud piisaval hulgal kategooriaid."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Otsi dokumente"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Versioonid"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Allalaadimised"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "Saidil Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Projekti kodu"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "Ehitused"

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# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Anthony <aj@ohess.org>, 2021
# Peyman M., 2022
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Peyman M., 2022\n"
"Language-Team: Persian (Iran) (https://www.transifex.com/readthedocs/teams/101354/fa_IR/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: fa_IR\n"
"Plural-Forms: nplurals=2; plural=(n > 1);\n"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "ویرایش در GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "ویرایش در Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "ویرایش در GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "نمایش متن منبع صفحه"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "پیشین"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "بعدی"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">حق انتشار</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; حق انتشار%(copyright)s."
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "ساخت"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "بازبینی"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "آخرین بروز رسانی در %(last_updated)s ."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "ساخته شده با %(sphinx_web)s"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documentation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "پوسته"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "تهیّه شده با %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "جستجو در %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "درباره این مستندات"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "فهرست"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "جستجوی"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "کپی رایت"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "آرم"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr "لطفاً جاوا اسکریپت را فعّال کنید تا قابلیّت جستجو فعّال شود."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "نتایج جستجو"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"جستجوی شما با هیچ سندی مطابقت نداشت. لطفاً از درستی املای واژگان مطمئن شوید."
" هم‌چنین بررسی کنید آیا به اندازه کافی دسته بندی انتخاب کرده‌اید."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "جستجوی مستندات"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "نگارش‌ها"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "بارگیری‌ها"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "درباره‌ی خواندن مستندات"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "صفحه خانگی پروژه"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "ساخت‌ها"

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# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Anthony <aj@ohess.org>, 2020
# Radina Matic <radina.matic@gmail.com>, 2021
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Radina Matic <radina.matic@gmail.com>, 2021\n"
"Language-Team: French (https://www.transifex.com/readthedocs/teams/101354/fr/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: fr\n"
"Plural-Forms: nplurals=3; plural=(n == 0 || n == 1) ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Éditer sur GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Éditer sur Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Éditer sur GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Afficher la source de la page"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Précédent"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Suivant"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Pied de page"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Droits d'auteur</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Droits d'auteur %(copyright)s."
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "Compilation"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "Révision"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Dernière mise à jour le %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Compilé avec %(sphinx_web)s en utilisant un"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documentation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "thème"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "fourni par %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Rechercher dans %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "À propos de cette documentation"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Index"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Rechercher"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Droits d'auteur"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logo"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr "Activez JavaScript pour accéder à la fonction de recherche."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Résultats de la recherche"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"Votre recherche ne correspond à aucun document. Assurez-vous que tous les "
"mots sont correctement orthographiés et que vous avez sélectionné "
"suffisamment de catégories."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Rechercher docs"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Versions"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Téléchargements"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "À propos de Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Accueil du projet"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "Compilations"

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@ -1,23 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Ivan Bratović, 2022
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Ivan Bratović, 2022\n"
"Language-Team: Croatian (https://www.transifex.com/readthedocs/teams/101354/hr/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: hr\n"
"Plural-Forms: nplurals=3; plural=n%10==1 && n%100!=11 ? 0 : n%10>=2 && n%10<=4 && (n%100<10 || n%100>=20) ? 1 : 2;\n"

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@ -1,23 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Balázs Úr, 2022
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Balázs Úr, 2022\n"
"Language-Team: Hungarian (https://www.transifex.com/readthedocs/teams/101354/hu/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: hu\n"
"Plural-Forms: nplurals=2; plural=(n != 1);\n"

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@ -1,192 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Anthony <aj@ohess.org>, 2021
# Maurizio Paglia <mpaglia0@gmail.com>, 2021
# albanobattistella <albano_battistella@hotmail.com>, 2022
# Benjamin Bach <benjaoming@gmail.com>, 2022
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Benjamin Bach <benjaoming@gmail.com>, 2022\n"
"Language-Team: Italian (https://www.transifex.com/readthedocs/teams/101354/it/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: it\n"
"Plural-Forms: nplurals=3; plural=n == 1 ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n"
#. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr "Naviga tra le pagine"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Modifica su GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Modifica su Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Modifica su GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Visualizza sorgente pagina"
#. This is an ARIA section label for sequential page links, such as previous
#. and next page links.
#: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "Naviga sequenzialmente tra le pagine"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Precedente"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Prossimo"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Piè di pagina"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Copyright %(copyright)s."
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "Rev."
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "Revisione"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Ultimo aggiornamento il %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Realizzato con %(sphinx_web)s usando un"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documentation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "tema"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "fornito da %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Cerca in %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "Nota sulla documentazione"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Indice"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Ricerca"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Copyright"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logo"
#. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr "Menu di navigazione"
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr "Menu navigazione dispositivi mobili"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr "Devi attivare JavaScript per attivare la funzione di ricerca."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Risultati della ricerca"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"La tua ricerca non ha prodotto nessun risultato. Assicurati di aver scritto "
"correttamente tutti i termini cercati e di aver selezionato sufficienti "
"categorie."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Cerca documenti"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Versioni"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Downloads"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "Riguardo Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Home progetto"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "Rev."

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@ -1,188 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Tomas Straupis, 2021
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Tomas Straupis, 2021\n"
"Language-Team: Lithuanian (https://www.transifex.com/readthedocs/teams/101354/lt/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: lt\n"
"Plural-Forms: nplurals=4; plural=(n % 10 == 1 && (n % 100 > 19 || n % 100 < 11) ? 0 : (n % 10 >= 2 && n % 10 <=9) && (n % 100 > 19 || n % 100 < 11) ? 1 : n % 1 != 0 ? 2: 3);\n"
#. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr "Puslapių navigacija"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Keisti GitHub'e"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Keisti Bitbucket'e"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Keisti GitLab'e"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Žiūrėti puslapio šaltinį"
#. This is an ARIA section label for sequential page links, such as previous
#. and next page links.
#: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "Puslapių navigacija iš eilės"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Ankstesnis"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Kitas"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Poraštė"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Copyright %(copyright)s."
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "Surinkimas"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "Versija"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Atnaujinta %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Surinkta su %(sphinx_web)s naudojant"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documentation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "temą"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "pateiktą %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Ieškoti %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "Apie šiuos dokumentus"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Indeksas"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Paieška"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Autorių teisės"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logo"
#. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr "Navigacijos meniu"
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr "Mobilios navigacijos meniu"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr "Prašome įjungti JavaScript, kad veiktų paieškos funkcionalumas."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Paieškos rezultatai"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"Jūsų paieškai neatitiko nei vienas dokumentas. Prašome įsitikinti, kad visi "
"žodžiai parašyti teisingai ir kad parinkote pakankamai kategorijų."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Ieškoti dokumentuose"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Versijos"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Atsisiuntimai"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "Apie Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Projekto namai"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "Surinkimai"

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@ -1,188 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Jesse Tan, 2021
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Jesse Tan, 2021\n"
"Language-Team: Dutch (https://www.transifex.com/readthedocs/teams/101354/nl/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: nl\n"
"Plural-Forms: nplurals=2; plural=(n != 1);\n"
#. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr "Paginanavigatie"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Bewerk op GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Bewerk op BitBucket"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Bewerk op GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Bekijk paginabron"
#. This is an ARIA section label for sequential page links, such as previous
#. and next page links.
#: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "Navigatie voor gerelateerde pagina's"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Vorige"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Volgende"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Voettekst"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Copyright %(copyright)s."
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "Bouwresultaat"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "Revisie"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Laatste update op %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Gebouwd met %(sphinx_web)s met een"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documentation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "thema"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "geleverd door %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Zoek binnen %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "Over deze documenten"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Index"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Zoek"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Copyright"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logo"
#. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr "Navigatiemenu"
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr "Navigatiemenu voor mobiel"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr "Zet JavaScript aan om de zoekfunctie mogelijk te maken."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Zoekresultaten"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"Zoekpoging vond geen documenten. Zorg ervoor dat alle woorden correct zijn "
"gespeld en dat voldoende categorieën zijn geselecteerd."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Zoek in documentatie"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Versies"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Downloads"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "Op Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Project Home"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "Bouwresultaten"

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@ -1,137 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Michal Sniatala, 2021
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Michal Sniatala, 2021\n"
"Language-Team: Polish (https://www.transifex.com/readthedocs/teams/101354/pl/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: pl\n"
"Plural-Forms: nplurals=4; plural=(n==1 ? 0 : (n%10>=2 && n%10<=4) && (n%100<12 || n%100>14) ? 1 : n!=1 && (n%10>=0 && n%10<=1) || (n%10>=5 && n%10<=9) || (n%100>=12 && n%100<=14) ? 2 : 3);\n"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Edytuj na GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Edytuj na Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Edytuj na GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Zobacz źródło strony"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Poprzedni"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Następny"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Prawa zastrzeżone</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Prawa zastrzeżone %(copyright)s."
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Ostatnia aktualizacja %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Zbudowano w %(sphinx_web)s używając"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "dostarczone przez %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Szukaj w %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "O tych dokumentach"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Indeks"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Szukaj"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Prawa zastrzeżone"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr ""
"Proszę aktywować obsługę JavaScript, aby włączyć funkcję wyszukiwania."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Wyniki wyszukiwania"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"Nie znaleziono szukanej frazy. Upewnij się, że wszystkie słowa są napisane "
"poprawnie i że wybrałeś wystarczającą liczbę kategorii."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Szukaj"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Wersje"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Pobrania"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "Na Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Strona projektu"

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@ -1,161 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Ana Costa <anacosta.xl@gmail.com>, 2021
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Ana Costa <anacosta.xl@gmail.com>, 2021\n"
"Language-Team: Portuguese (https://www.transifex.com/readthedocs/teams/101354/pt/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: pt\n"
"Plural-Forms: nplurals=3; plural=(n == 0 || n == 1) ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n"
#. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr "Navegação da página"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Editar no GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Editar no Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Editar no GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Ver código-fonte da página"
#. This is an ARIA section label for sequential page links, such as previous
#. and next page links.
#: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "Navegação sequencial da página"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Anterior"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Seguinte"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Rodapé"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "Revisão"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Última actualização em %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Compilado com %(sphinx_web)s usando um"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documentation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "tema"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "fornecido por %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Procurar em %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "Sobre estes documentos"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Índice"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Pesquisar"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logo"
#. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr "Menu de navegação"
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr "Menu de navegação móvel"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr "Por favor, active o JavaScript para permitir a função de pesquisa."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Resultados de Pesquisa"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"A sua pesquisa não encontrou nenhum documento. Por favor confirme que todas "
"as palavras estão bem escritas e que selecionou categorias suficientes."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Pesquisar docs"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Versões"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Transferências"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "No Read the Docs"

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@ -1,191 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Rafael Fontenelle <rffontenelle@gmail.com>, 2021
# Wellington Uemura <wellingtonuemura@gmail.com>, 2022
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Wellington Uemura <wellingtonuemura@gmail.com>, 2022\n"
"Language-Team: Portuguese (Brazil) (https://www.transifex.com/readthedocs/teams/101354/pt_BR/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: pt_BR\n"
"Plural-Forms: nplurals=3; plural=(n == 0 || n == 1) ? 0 : n != 0 && n % 1000000 == 0 ? 1 : 2;\n"
#. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr "Navegação da página"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Editar no GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Editar no Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Editar no GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Ver código-fonte da página"
#. This is an ARIA section label for sequential page links, such as previous
#. and next page links.
#: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "Navegação sequencial da página"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Anterior"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Próximo"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Rodapé"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Direitos autorais</a> %(copyright)s."
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Direitos autorais %(copyright)s."
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "Compilação"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "Revisão"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Última atualização em %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Compilado com %(sphinx_web)s usando um"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documentation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "tema"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "fornecido por %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Pesquisar em %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "Sobre esses documentos"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Índice"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Pesquisar"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Copyright"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logo"
#. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr "Menu de navegação"
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr "Menu de navegação móvel"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr ""
"Por favor, ative JavaScript para habilitar a funcionalidade de pesquisa."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Resultados da pesquisa"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"A sua pesquisa não encontrou nenhum documento correspondente. Verifique se "
"todas as palavras estão escritas corretamente e se você selecionou "
"categorias suficientes."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Pesquisar documentos"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Versões"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Downloads"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "No Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Página inicial"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "Compilações"

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@ -1,189 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# lvv83 <vlozhkin83@gmail.com>, 2019
# Dmitry Shachnev <mitya57@gmail.com>, 2021
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Dmitry Shachnev <mitya57@gmail.com>, 2021\n"
"Language-Team: Russian (https://www.transifex.com/readthedocs/teams/101354/ru/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: ru\n"
"Plural-Forms: nplurals=4; plural=(n%10==1 && n%100!=11 ? 0 : n%10>=2 && n%10<=4 && (n%100<12 || n%100>14) ? 1 : n%10==0 || (n%10>=5 && n%10<=9) || (n%100>=11 && n%100<=14)? 2 : 3);\n"
#. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr "Навигация по страницам"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Редактировать на GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Редактировать на BitBucket"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Редактировать на GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Просмотреть исходный код страницы"
#. This is an ARIA section label for sequential page links, such as previous
#. and next page links.
#: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "Навигация по соседним страницам"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Предыдущая"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Следующая"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "Нижняя область"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">Авторские права</a> %(copyright)s. "
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; Авторские права %(copyright)s. "
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "Сборка"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "Ревизия"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Последний раз обновлено %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Собрано при помощи %(sphinx_web)s с использованием"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documentation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "темы,"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "предоставленной %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Поиск в %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "Об этих документах"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Алфавитный указатель"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Поиск"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Авторские права"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Логотип"
#. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr "Меню навигации"
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr "Меню навигации для мобильных устройств"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr "Активируйте JavaScript, чтобы использовать функционал поиска."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Результаты поиска"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"По Вашему запросу не найдено результатов. Пожалуйста, проверьте, что все "
"слова написаны правильно, и Вы выбрали нужные категории."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Поиск в документации"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Версии"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Загрузки"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "На Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Домашняя страница проекта"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "Сборки"

16
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@ -1,22 +1,22 @@
# Translations template for sphinx_rtd_theme.
# Copyright (C) 2022 ORGANIZATION
# Copyright (C) 2023 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2022.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2023.
#
#, fuzzy
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 1.1.1\n"
"Project-Id-Version: sphinx_rtd_theme 1.2.0rc4\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"POT-Creation-Date: 2023-02-06 15:36+0100\n"
"PO-Revision-Date: YEAR-MO-DA HO:MI+ZONE\n"
"Last-Translator: FULL NAME <EMAIL@ADDRESS>\n"
"Language-Team: LANGUAGE <LL@li.org>\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=utf-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Generated-By: Babel 2.11.0\n"
#. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
@ -125,18 +125,18 @@ msgstr ""
msgid "Copyright"
msgstr ""
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
#: sphinx_rtd_theme/layout.html:143
msgid "Logo"
msgstr ""
#. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
#: sphinx_rtd_theme/layout.html:166
msgid "Navigation menu"
msgstr ""
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
#: sphinx_rtd_theme/layout.html:188
msgid "Mobile navigation menu"
msgstr ""

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@ -1,151 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# Daniel Holmberg <daniel.holmberg97@gmail.com>, 2020
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: Daniel Holmberg <daniel.holmberg97@gmail.com>, 2020\n"
"Language-Team: Swedish (https://www.transifex.com/readthedocs/teams/101354/sv/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: sv\n"
"Plural-Forms: nplurals=2; plural=(n != 1);\n"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "Editera på GitHub"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Editera på Bitbucket"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "Editera på GitLab"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Visa sidkälla"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Tillbaka"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Nästa"
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "Bygg"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "Ändra"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Senast uppdaterad %(last_updated)s."
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "Gjord med %(sphinx_web)s med hjälp av"
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documentation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "tema"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "erhållet av %(readthedocs_web)s"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "Sök i %(docstitle)s"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "Om dessa dokument"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Index"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Sök"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Upphovsrätt"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logo"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr ""
"Var vänlig och aktivera JavaScript för att möjliggöra sökfunktionaliteten."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Sökresultat"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"Din sökning gav inga träffar. Var vänlig och se till att alla ord är rätt "
"stavade och att du har valt tillräckligt många kategorier."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Sök i dokumentationen"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Versioner"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "Nerladdningar"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "På Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Projekt Hem"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "Versioner"

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@ -1,143 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# BouRock, 2020
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: BouRock, 2020\n"
"Language-Team: Turkish (https://www.transifex.com/readthedocs/teams/101354/tr/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: tr\n"
"Plural-Forms: nplurals=2; plural=(n > 1);\n"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "GitHub'da Düzenle"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "Bitbucket'ta Düzenle"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "GitLab'ta Düzenle"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "Sayfa kaynağını görüntüle"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "Önceki"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "Sonraki"
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "Oluşturma"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "Gözden geçirme"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "Son olarak %(last_updated)s tarihinde güncellendi."
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documentation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "tema"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "kullanılarak %(readthedocs_web)s tarafından sağlanmasıyla oluşturuldu"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "%(docstitle)s içinde ara"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "Bu belgeler hakkında"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "Dizin"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "Arama"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "Telif hakkı"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logo"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr ""
"Arama işlevselliğini etkinleştirmek için lütfen JavaScript'i etkinleştirin."
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "Arama Sonuçları"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr ""
"Aramanız hiçbir belgeyle eşleşmedi. Lütfen tüm kelimelerin doğru "
"yazıldığından ve yeterli kategori seçtiğinizden emin olun."
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "Belgeleri arayın"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "Sürümler"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "İndirmeler"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "Read the Docs Üzerinde"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "Proje Ana Sayfa"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "Oluşturmalar"

BIN
doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.mo
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doc/utils/sphinx-config/_themes/lammps_theme/locale/zh_CN/LC_MESSAGES/sphinx.po
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@ -1,191 +0,0 @@
# English translations for sphinx_rtd_theme.
# Copyright (C) 2019 ORGANIZATION
# This file is distributed under the same license as the sphinx_rtd_theme
# project.
# FIRST AUTHOR <EMAIL@ADDRESS>, 2019.
#
# Translators:
# 王赛 <wangsai@bootcss.com>, 2019
# Anthony <aj@ohess.org>, 2022
# JY3, 2022
#
msgid ""
msgstr ""
"Project-Id-Version: sphinx_rtd_theme 0.4.3.dev0\n"
"Report-Msgid-Bugs-To: EMAIL@ADDRESS\n"
"POT-Creation-Date: 2022-11-04 12:02-0700\n"
"PO-Revision-Date: 2019-07-16 21:44+0000\n"
"Last-Translator: JY3, 2022\n"
"Language-Team: Chinese (China) (https://www.transifex.com/readthedocs/teams/101354/zh_CN/)\n"
"MIME-Version: 1.0\n"
"Content-Type: text/plain; charset=UTF-8\n"
"Content-Transfer-Encoding: 8bit\n"
"Generated-By: Babel 2.10.1\n"
"Language: zh_CN\n"
"Plural-Forms: nplurals=1; plural=0;\n"
#. This is an ARIA section label for page links, including previous/next page
#. link and links to GitHub/GitLab/etc.
#: sphinx_rtd_theme/breadcrumbs.html:22
msgid "Page navigation"
msgstr "页面导航"
#: sphinx_rtd_theme/breadcrumbs.html:37 sphinx_rtd_theme/breadcrumbs.html:39
msgid "Edit on GitHub"
msgstr "在 GitHub 上编辑"
#: sphinx_rtd_theme/breadcrumbs.html:44 sphinx_rtd_theme/breadcrumbs.html:46
msgid "Edit on Bitbucket"
msgstr "在 Bitbucket 上编辑"
#: sphinx_rtd_theme/breadcrumbs.html:51 sphinx_rtd_theme/breadcrumbs.html:53
msgid "Edit on GitLab"
msgstr "在 GitLab 上编辑"
#: sphinx_rtd_theme/breadcrumbs.html:56 sphinx_rtd_theme/breadcrumbs.html:58
msgid "View page source"
msgstr "查看页面源码"
#. This is an ARIA section label for sequential page links, such as previous
#. and next page links.
#: sphinx_rtd_theme/breadcrumbs.html:67
msgid "Sequential page navigation"
msgstr "顺序式页面导航"
#: sphinx_rtd_theme/breadcrumbs.html:69 sphinx_rtd_theme/footer.html:6
msgid "Previous"
msgstr "上一页"
#: sphinx_rtd_theme/breadcrumbs.html:72 sphinx_rtd_theme/footer.html:9
msgid "Next"
msgstr "下一页"
#. This is an ARIA section label for the footer section of the page.
#: sphinx_rtd_theme/footer.html:4
msgid "Footer"
msgstr "页脚"
#: sphinx_rtd_theme/footer.html:21
#, python-format
msgid "&#169; <a href=\"%(path)s\">Copyright</a> %(copyright)s."
msgstr "&#169; <a href=\"%(path)s\">版权所有</a> %(copyright)s。"
#: sphinx_rtd_theme/footer.html:23
#, python-format
msgid "&#169; Copyright %(copyright)s."
msgstr "&#169; 版权所有 %(copyright)s。"
#. Build is a noun, not a verb
#: sphinx_rtd_theme/footer.html:30
msgid "Build"
msgstr "构建"
#. the phrase "revision" comes from Git, referring to a commit
#: sphinx_rtd_theme/footer.html:36
msgid "Revision"
msgstr "版本"
#: sphinx_rtd_theme/footer.html:41
#, python-format
msgid "Last updated on %(last_updated)s."
msgstr "最后更新时间 %(last_updated)s。"
#. the variable "sphinx_web" is a link to the Sphinx project documentation
#. with
#. the text "Sphinx"
#: sphinx_rtd_theme/footer.html:53
#, python-format
msgid "Built with %(sphinx_web)s using a"
msgstr "利用 %(sphinx_web)s 构建，使用的 "
#. "theme" refers to a theme for Sphinx, which alters the appearance of the
#. generated documentation
#: sphinx_rtd_theme/footer.html:55
msgid "theme"
msgstr "主题"
#. this is always used as "provided by Read the Docs", and should not imply
#. Read the Docs is an author of the generated documentation.
#: sphinx_rtd_theme/footer.html:57
#, python-format
msgid "provided by %(readthedocs_web)s"
msgstr "由 %(readthedocs_web)s 开发"
#: sphinx_rtd_theme/layout.html:97
#, python-format
msgid "Search within %(docstitle)s"
msgstr "在 %(docstitle)s 中搜索"
#: sphinx_rtd_theme/layout.html:105
msgid "About these documents"
msgstr "关于此文档"
#: sphinx_rtd_theme/layout.html:108
msgid "Index"
msgstr "索引"
#: sphinx_rtd_theme/layout.html:111 sphinx_rtd_theme/search.html:11
msgid "Search"
msgstr "搜索"
#: sphinx_rtd_theme/layout.html:114
msgid "Copyright"
msgstr "版权所有"
#: sphinx_rtd_theme/layout.html:147 sphinx_rtd_theme/layout.html:149
msgid "Logo"
msgstr "Logo"
#. This is an ARIA section label for the main navigation menu
#: sphinx_rtd_theme/layout.html:173
msgid "Navigation menu"
msgstr "导航菜单"
#. This is an ARIA section label for the navigation menu that is visible when
#. viewing the page on mobile devices
#: sphinx_rtd_theme/layout.html:195
msgid "Mobile navigation menu"
msgstr "移动版导航菜单"
#: sphinx_rtd_theme/search.html:31
msgid "Please activate JavaScript to enable the search functionality."
msgstr "请启用 JavaScript 以便使用搜索功能"
#. Search is a noun, not a verb
#: sphinx_rtd_theme/search.html:39
msgid "Search Results"
msgstr "搜索结果"
#: sphinx_rtd_theme/search.html:41
msgid ""
"Your search did not match any documents. Please make sure that all words are"
" spelled correctly and that you've selected enough categories."
msgstr "您的搜索没有匹配到任何文档。请确保所有单词拼写正确，并选择了足够多的类别。"
#: sphinx_rtd_theme/searchbox.html:4
msgid "Search docs"
msgstr "搜索文档"
#: sphinx_rtd_theme/versions.html:3 sphinx_rtd_theme/versions.html:11
msgid "Versions"
msgstr "版本"
#: sphinx_rtd_theme/versions.html:17
msgid "Downloads"
msgstr "下载"
#. The phrase "Read the Docs" is not translated
#: sphinx_rtd_theme/versions.html:24
msgid "On Read the Docs"
msgstr "托管于 Read the Docs"
#: sphinx_rtd_theme/versions.html:26
msgid "Project Home"
msgstr "项目主页"
#: sphinx_rtd_theme/versions.html:29
msgid "Builds"
msgstr "构建"
#~ msgid "Docs"
#~ msgstr "文档"

2
doc/utils/sphinx-config/_themes/lammps_theme/searchbox.html
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@ -1,7 +1,7 @@
{%- if 'singlehtml' not in builder %}
<div role="search">
<form id="rtd-search-form" class="wy-form" action="{{ pathto('search') }}" method="get">
<input type="text" name="q" placeholder="{{ _('Search docs') }}" />
<input type="text" name="q" placeholder="{{ _('Search docs') }}" aria-label="{{ _('Search docs') }}" />
<input type="hidden" name="check_keywords" value="yes" />
<input type="hidden" name="area" value="default" />
</form>

2
doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css
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6
doc/utils/sphinx-config/conf.py.in
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@ -35,6 +35,9 @@ LAMMPS_DOXYGEN_XML_DIR = '@DOXYGEN_XML_DIR@'
#sys.path.insert(0, os.path.abspath('.'))
sys.path.append(os.path.join(LAMMPS_DOC_DIR, 'src', '_ext'))
# add lammps_theme
sys.path.append(os.path.join(LAMMPS_DOC_DIR, 'utils', 'sphinx-config', '_themes'))
# -- General configuration ------------------------------------------------
# If your documentation needs a minimal Sphinx version, state it here.
@ -47,6 +50,7 @@ extensions = [
'sphinx.ext.mathjax',
'sphinx.ext.imgmath',
'sphinx.ext.autodoc',
'lammps_theme',
'sphinxcontrib.jquery',
'sphinxfortran.fortran_domain',
'sphinx_tabs.tabs',
@ -120,7 +124,7 @@ git_commit = get_git_commit()
# The language for content autogenerated by Sphinx. Refer to documentation
# for a list of supported languages.
#language = None
language = 'en'
# There are two options for replacing |today|: either, you set today to some
# non-false value, then it is used:

4
doc/utils/sphinx-config/false_positives.txt
View File

@ -355,6 +355,7 @@ bpls
bpm
BPM
br
Braems
Branduardi
Branicio
brennan
@ -589,6 +590,7 @@ createAtoms
CreateIDs
crespi
Crespi
Creuze
Critchley
crossterm
Crowson
@ -1346,6 +1348,7 @@ Haak
Hafskjold
halfstepback
halgren
Hallil
Halperin
Halver
Hamaker
@ -1559,6 +1562,7 @@ invertibility
ionicities
ionizable
ionocovalent
iOS
iostreams
iparam
ipi

1
examples/COUPLE/README
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@ -33,7 +33,6 @@ These are the sub-directories included in this directory:
simple simple example of driver code calling LAMMPS as a lib
multiple example of driver code calling multiple instances of LAMMPS
plugin example for loading LAMMPS at runtime from a shared library
lammps_quest MD with quantum forces, coupling to Quest DFT code
lammps_spparks grain-growth Monte Carlo with strain via MD,
coupling to SPPARKS kinetic MC code
library collection of useful inter-code communication routines

47
examples/COUPLE/lammps_quest/Makefile.g++
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@ -1,47 +0,0 @@
# Makefile for MD with quantum forces via LAMMPS <-> Quest coupling
SHELL = /bin/sh
# System-specific settings
LAMMPS = /home/sjplimp/lammps
CC = g++
CCFLAGS = -g -O -DMPICH_IGNORE_CXX_SEEK -I../library
DEPFLAGS = -M
LINK = g++
LINKFLAGS = -g -O -L../library -L${LAMMPS}/src
USRLIB = -lcouple -llammps_g++
SYSLIB = -lfftw -lmpich -lpthread
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# Files
EXE = lmpqst
SRC = $(wildcard *.cpp)
INC = $(wildcard *.h)
OBJ = $(SRC:.cpp=.o)
# Targets
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(SIZE) $(EXE)
clean:
rm $(EXE) *.o
# Compilation rules
%.o:%.cpp
$(CC) $(CCFLAGS) -c $<
%.d:%.cpp
$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
# Individual dependencies
DEPENDS = $(OBJ:.o=.d)
include $(DEPENDS)

70
examples/COUPLE/lammps_quest/README
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@ -1,70 +0,0 @@
IMPORTANT NOTE: This example has not been updated since 2014,
so it is not likely to work anymore out of the box. There have
been changes to LAMMPS and its library interface that would need
to be applied. Please see the manual for the documentation of
the library interface.
This directory has an application that runs classical MD via LAMMPS,
but uses quantum forces calculated by the Quest DFT (density
functional) code in place of the usual classical MD forces calculated
by a pair style in LAMMPS.
lmpqst.cpp main program
it links LAMMPS as a library
it invokes Quest as an executable
in.lammps LAMMPS input script, without the run command
si_111.in Quest input script for an 8-atom Si unit cell
lmppath.h contains path to LAMMPS home directory
qstexe.h contains full pathname to Quest executable
After editing the Makefile, lmppath.h, and qstexe.h to make them
suitable for your box, type:
make -f Makefile.g++
and you should get the lmpqst executable.
NOTE: To run this coupled application, you must of course, have Quest
built on your system. It's WWW site is http://dft.sandia.gov/Quest.
It is not an open-source code, buy you can contact its authors to
obtain a copy.
You can run lmpqst in serial or parallel as:
% lmpqst Niter in.lammps in.quest
% mpirun -np 4 lmpqst Niter in.lammps in.quest
where
Niter = # of MD iterations
in.lammps = LAMMPS input script
in.quest = Quest input script
The log files are for this run:
% lmpqst 10 in.lammps si_111.in
This application is an example of a coupling where the driver code
(lmpqst) runs one code (LAMMPS) as an outer code and facilitates it
calling the other code (Quest) as an inner code. Specifically, the
driver (lmpqst) invokes one code (LAMMPS) to perform its timestep
loop, and grabs information from the other code (Quest) during its
timestep. This is done in LAMMPS using the fix external command,
which makes a "callback" to the driver application (lmpqst), which in
turn invokes Quest with new atom coordinates, lets Quest compute
forces, and returns those forces to the LAMMPS fix external.
The driver code launches LAMMPS in parallel. But Quest is only run on
a single processor. It would be possible to change this by using a
parallel build of Quest.
Since Quest does not currently have a library interface, the driver
code interfaces with Quest via input and output files.
Note that essentially 100% of the run time for this coupled
application is spent in Quest, as the quantum calculation of forces
dominates the calculation.
You can look at the log files in the directory to see sample LAMMPS
output for this simulation. Dump files produced by LAMMPS are stored
as dump.md.

20
examples/COUPLE/lammps_quest/in.lammps
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@ -1,20 +0,0 @@
# LAMMPS input for coupling MD/Quantum
units metal
dimension 3
atom_style atomic
atom_modify sort 0 0.0
lattice diamond 5.43
region box block 0 1 0 1 0 1
create_box 1 box
create_atoms 1 box
mass 1 28.08
velocity all create 300.0 87293 loop geom
fix 1 all nve
fix 2 all external pf/callback 1 1
dump 1 all custom 1 dump.md id type x y z fx fy fz
thermo 1

1
examples/COUPLE/lammps_quest/lmppath.h
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@ -1 +0,0 @@
#define LMPPATH /home/sjplimp/lammps

270
examples/COUPLE/lammps_quest/lmpqst.cpp
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@ -1,270 +0,0 @@
// lmpqst = umbrella driver to couple LAMMPS + Quest
// for MD using quantum forces
// Syntax: lmpqst Niter in.lammps in.quest
// Niter = # of MD iterations
// in.lammps = LAMMPS input script
// in.quest = Quest input script
#include <mpi.h>
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include "stdint.h"
#include "many2one.h"
#include "one2many.h"
#include "files.h"
#include "memory.h"
#include "error.h"
#define QUOTE_(x) #x
#define QUOTE(x) QUOTE_(x)
#include "lmppath.h"
#include QUOTE(LMPPATH/src/lammps.h)
#include QUOTE(LMPPATH/src/library.h)
#include QUOTE(LMPPATH/src/input.h)
#include QUOTE(LMPPATH/src/modify.h)
#include QUOTE(LMPPATH/src/fix.h)
#include QUOTE(LMPPATH/src/fix_external.h)
#include "qstexe.h"
using namespace LAMMPS_NS;
#define ANGSTROM_per_BOHR 0.529
#define EV_per_RYDBERG 13.6056923
void quest_callback(void *, bigint, int, int *, double **, double **);
struct Info {
int me;
Memory *memory;
LAMMPS *lmp;
char *quest_input;
};
/* ---------------------------------------------------------------------- */
int main(int narg, char **arg)
{
int n;
char str[128];
// setup MPI
MPI_Init(&narg,&arg);
MPI_Comm comm = MPI_COMM_WORLD;
int me,nprocs;
MPI_Comm_rank(comm,&me);
MPI_Comm_size(comm,&nprocs);
Memory *memory = new Memory(comm);
Error *error = new Error(comm);
// command-line args
if (narg != 4) error->all("Syntax: lmpqst Niter in.lammps in.quest");
int niter = atoi(arg[1]);
n = strlen(arg[2]) + 1;
char *lammps_input = new char[n];
strcpy(lammps_input,arg[2]);
n = strlen(arg[3]) + 1;
char *quest_input = new char[n];
strcpy(quest_input,arg[3]);
// instantiate LAMMPS
LAMMPS *lmp = new LAMMPS(0,NULL,MPI_COMM_WORLD);
// create simulation in LAMMPS from in.lammps
lmp->input->file(lammps_input);
// make info available to callback function
Info info;
info.me = me;
info.memory = memory;
info.lmp = lmp;
info.quest_input = quest_input;
// set callback to Quest inside fix external
// this could also be done thru Python, using a ctypes callback
int ifix = lmp->modify->find_fix("2");
FixExternal *fix = (FixExternal *) lmp->modify->fix[ifix];
fix->set_callback(quest_callback,&info);
// run LAMMPS for Niter
// each time it needs forces, it will invoke quest_callback
sprintf(str,"run %d",niter);
lmp->input->one(str);
// clean up
delete lmp;
delete memory;
delete error;
delete [] lammps_input;
delete [] quest_input;
MPI_Finalize();
}
/* ----------------------------------------------------------------------
callback to Quest with atom IDs and coords from each proc
invoke Quest to compute forces, load them into f for LAMMPS to use
f can be NULL if proc owns no atoms
------------------------------------------------------------------------- */
void quest_callback(void *ptr, bigint ntimestep,
int nlocal, int *id, double **x, double **f)
{
int i,j;
char str[128];
Info *info = (Info *) ptr;
// boxlines = LAMMPS box size converted into Quest lattice vectors
char **boxlines = NULL;
if (info->me == 0) {
boxlines = new char*[3];
for (i = 0; i < 3; i++) boxlines[i] = new char[128];
}
double boxxlo = *((double *) lammps_extract_global(info->lmp,"boxxlo"));
double boxxhi = *((double *) lammps_extract_global(info->lmp,"boxxhi"));
double boxylo = *((double *) lammps_extract_global(info->lmp,"boxylo"));
double boxyhi = *((double *) lammps_extract_global(info->lmp,"boxyhi"));
double boxzlo = *((double *) lammps_extract_global(info->lmp,"boxzlo"));
double boxzhi = *((double *) lammps_extract_global(info->lmp,"boxzhi"));
double boxxy = *((double *) lammps_extract_global(info->lmp,"xy"));
double boxxz = *((double *) lammps_extract_global(info->lmp,"xz"));
double boxyz = *((double *) lammps_extract_global(info->lmp,"yz"));
double xprd = (boxxhi-boxxlo)/ANGSTROM_per_BOHR;
double yprd = (boxyhi-boxylo)/ANGSTROM_per_BOHR;
double zprd = (boxzhi-boxzlo)/ANGSTROM_per_BOHR;
double xy = boxxy/ANGSTROM_per_BOHR;
double xz = boxxz/ANGSTROM_per_BOHR;
double yz = boxyz/ANGSTROM_per_BOHR;
if (info->me == 0) {
sprintf(boxlines[0],"%g %g %g\n",xprd,0.0,0.0);
sprintf(boxlines[1],"%g %g %g\n",xy,yprd,0.0);
sprintf(boxlines[2],"%g %g %g\n",xz,yz,zprd);
}
// xlines = x for atoms on each proc converted to text lines
// xlines is suitable for insertion into Quest input file
// convert LAMMPS Angstroms to Quest bohr
int natoms;
MPI_Allreduce(&nlocal,&natoms,1,MPI_INT,MPI_SUM,MPI_COMM_WORLD);
Many2One *lmp2qst = new Many2One(MPI_COMM_WORLD);
lmp2qst->setup(nlocal,id,natoms);
char **xlines = NULL;
double **xquest = NULL;
if (info->me == 0) {
xquest = info->memory->create_2d_double_array(natoms,3,"lmpqst:xquest");
xlines = new char*[natoms];
for (i = 0; i < natoms; i++) xlines[i] = new char[128];
}
if (info->me == 0) lmp2qst->gather(&x[0][0],3,&xquest[0][0]);
else lmp2qst->gather(&x[0][0],3,NULL);
if (info->me == 0) {
for (i = 0; i < natoms; i++) {
xquest[i][0] /= ANGSTROM_per_BOHR;
xquest[i][1] /= ANGSTROM_per_BOHR;
xquest[i][2] /= ANGSTROM_per_BOHR;
}
for (i = 0; i < natoms; i++) {
sprintf(xlines[i],"%d %d %g %g %g\n",i+1,1,
xquest[i][0],xquest[i][1],xquest[i][2]);
}
}
// one-processor tasks:
// whack all lcao.* files
// cp quest_input to lcao.in
// replace atom coords section of lcao.in with new atom coords
// run Quest on one proc, save screen output to file
// flines = atom forces extracted from Quest screen file
// fquest = atom forces
// convert Quest Ryd/bohr to LAMMPS eV/Angstrom
char **flines = NULL;
double **fquest = NULL;
if (info->me == 0) {
fquest = info->memory->create_2d_double_array(natoms,3,"lmpqst:fquest");
flines = new char*[natoms];
for (i = 0; i < natoms; i++) flines[i] = new char[128];
}
if (info->me == 0) {
system("rm lcao.*");
sprintf(str,"cp %s lcao.in",info->quest_input);
system(str);
sprintf(str,"cp %s lcao.x",QUOTE(QUEST));
system(str);
replace("lcao.in","primitive lattice vectors",3,boxlines);
replace("lcao.in","atom, type, position vector",natoms,xlines);
system("lcao.x > lcao.screen");
extract("lcao.screen","atom x force "
"y force z force",natoms,flines);
int itmp;
for (i = 0; i < natoms; i++)
sscanf(flines[i],"%d %lg %lg %lg",&itmp,
&fquest[i][0],&fquest[i][1],&fquest[i][2]);
for (i = 0; i < natoms; i++) {
fquest[i][0] *= EV_per_RYDBERG / ANGSTROM_per_BOHR;
fquest[i][1] *= EV_per_RYDBERG / ANGSTROM_per_BOHR;
fquest[i][2] *= EV_per_RYDBERG / ANGSTROM_per_BOHR;
}
}
// convert fquest on one proc into f for atoms on each proc
One2Many *qst2lmp = new One2Many(MPI_COMM_WORLD);
qst2lmp->setup(natoms,nlocal,id);
double *fvec = NULL;
if (f) fvec = &f[0][0];
if (info->me == 0) qst2lmp->scatter(&fquest[0][0],3,fvec);
else qst2lmp->scatter(NULL,3,fvec);
// clean up
// some data only exists on proc 0
delete lmp2qst;
delete qst2lmp;
info->memory->destroy_2d_double_array(xquest);
info->memory->destroy_2d_double_array(fquest);
if (boxlines) {
for (i = 0; i < 3; i++) delete [] boxlines[i];
delete [] boxlines;
}
if (xlines) {
for (i = 0; i < natoms; i++) delete [] xlines[i];
delete [] xlines;
}
if (flines) {
for (i = 0; i < natoms; i++) delete [] flines[i];
delete [] flines;
}
}

58
examples/COUPLE/lammps_quest/log.lammps.1
View File

@ -1,58 +0,0 @@
LAMMPS (20 Sep 2010)
# LAMMPS input for coupling MD/Quantum
units metal
dimension 3
atom_style atomic
atom_modify sort 0 0.0
lattice diamond 5.43
Lattice spacing in x,y,z = 5.43 5.43 5.43
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (5.43 5.43 5.43)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 8 atoms
mass 1 28.08
velocity all create 300.0 87293 loop geom
fix 1 all nve
fix 2 all external
dump 1 all custom 1 dump.md id type x y z fx fy fz
thermo 1
run 10
Memory usage per processor = 1.25982 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 0 0 0.2714463 1810.9378
1 298.22165 0 0 0.26983722 1800.2029
2 293.2839 0 0 0.26536943 1770.3964
3 286.18537 0 0 0.25894654 1727.5464
4 277.61576 0 0 0.25119258 1675.8163
5 267.3325 0 0 0.24188807 1613.7418
6 254.94702 0 0 0.23068142 1538.9774
7 240.91176 0 0 0.21798202 1454.2541
8 226.27996 0 0 0.20474287 1365.9298
9 212.1059 0 0 0.19191788 1280.3687
10 199.27609 0 0 0.18030919 1202.922
Loop time of 80.663 on 1 procs for 10 steps with 8 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 4.91142e-05 (6.08882e-05)
Outpt time (%) = 0.00111485 (0.0013821)
Other time (%) = 80.6618 (99.9986)
Nlocal: 8 ave 8 max 8 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 10 ave 10 max 10 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0

58
examples/COUPLE/lammps_quest/log.lammps.4
View File

@ -1,58 +0,0 @@
LAMMPS (20 Sep 2010)
# LAMMPS input for coupling MD/Quantum
units metal
dimension 3
atom_style atomic
atom_modify sort 0 0.0
lattice diamond 5.43
Lattice spacing in x,y,z = 5.43 5.43 5.43
region box block 0 1 0 1 0 1
create_box 1 box
Created orthogonal box = (0 0 0) to (5.43 5.43 5.43)
1 by 2 by 2 processor grid
create_atoms 1 box
Created 8 atoms
mass 1 28.08
velocity all create 300.0 87293 loop geom
fix 1 all nve
fix 2 all external
dump 1 all custom 1 dump.md id type x y z fx fy fz
thermo 1
run 10
Memory usage per processor = 1.25928 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 0 0 0.2714463 1810.9378
1 298.22166 0 0 0.26983722 1800.2029
2 293.28391 0 0 0.26536944 1770.3964
3 286.18538 0 0 0.25894655 1727.5464
4 277.61578 0 0 0.25119259 1675.8164
5 267.33252 0 0 0.24188809 1613.7419
6 254.94703 0 0 0.23068143 1538.9774
7 240.91175 0 0 0.21798202 1454.254
8 226.27997 0 0 0.20474287 1365.9299
9 212.10594 0 0 0.19191791 1280.3689
10 199.27613 0 0 0.18030923 1202.9223
Loop time of 79.8256 on 4 procs for 10 steps with 8 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000365376 (0.000457718)
Outpt time (%) = 0.00169969 (0.00212925)
Other time (%) = 79.8236 (99.9974)
Nlocal: 2 ave 2 max 2 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 5 ave 5 max 5 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0

1
examples/COUPLE/lammps_quest/qstexe.h
View File

@ -1 +0,0 @@
#define QUEST /home/sjplimp/csrf/quest/src/lcao.x

161
examples/COUPLE/lammps_quest/si_111.in
View File

@ -1,161 +0,0 @@
do setup
do iters
do force
no relax
setup data
title
Si 1x1x1 unit cell
functional
PBE
dimensions of system (0=cluster ... 3=bulk)
3
primitive lattice vectors
10.261212 0.000000 0.000000
0.000000 10.261212 0.000000
0.000000 0.000000 10.261212
grid dimensions
10 10 10
atom types
1
type number, label:
1 Si_pbe
notes5
Originally constructed by Peter A. Schultz, 12Apr01
potential generated by new Hamann program PUNSLDX
Cite use with: D.R. Hamann, unpublished.
Potential: "standard" setting out to l=2
Basis: amended Jun05 for better (2d/1d not 1d/1d) d-function
effective nuclear charge (s2p2 to 10.0)
4.00000000d+00
pseudopotentials: Lmax, and effective gaussian range
2 0.86000000d+00
functional type used in generating potential:
PBE
radial mesh: number of points for local and non-local pot integrals
80 67
mesh points for nuclear potential; ham2dh
0.02500000 0.02696978 0.02909477 0.03138719 0.03386023 0.03652812
0.03940622 0.04251109 0.04586060 0.04947402 0.05337215 0.05757741
0.06211402 0.06700807 0.07228773 0.07798338 0.08412779 0.09075634
0.09790716 0.10562140 0.11394345 0.12292121 0.13260635 0.14305458
0.15432605 0.16648562 0.17960325 0.19375443 0.20902061 0.22548964
0.24325628 0.26242278 0.28309943 0.30540522 0.32946852 0.35542780
0.38343245 0.41364362 0.44623518 0.48139466 0.51932441 0.56024270
0.60438500 0.65200533 0.70337773 0.75879783 0.81858456 0.88308197
0.95266121 1.02772271 1.10869840 1.19605428 1.29029305 1.39195702
1.50163124 1.61994684 1.74758469 1.88527930 2.03382306 2.19407079
2.36694466 2.55343950 2.75462852 2.97166951 3.20581145 3.45840177
3.73089402 4.02485632 4.34198031 4.68409093 5.05315693 5.45130215
5.88081777 6.34417553 6.84404189 7.38329340 7.96503329 8.59260927
9.26963282 10.00000000
radwts: weights for radial points
0.00189603 0.00204542 0.00220659 0.00238045 0.00256800 0.00277034
0.00298862 0.00322410 0.00347813 0.00375218 0.00404781 0.00436675
0.00471081 0.00508198 0.00548240 0.00591436 0.00638036 0.00688308
0.00742541 0.00801047 0.00864162 0.00932251 0.01005704 0.01084945
0.01170429 0.01262649 0.01362135 0.01469459 0.01585240 0.01710143
0.01844888 0.01990249 0.02147064 0.02316234 0.02498733 0.02695611
0.02908002 0.03137128 0.03384307 0.03650961 0.03938625 0.04248955
0.04583736 0.04944895 0.05334510 0.05754823 0.06208254 0.06697411
0.07225109 0.07794385 0.08408515 0.09071034 0.09785753 0.10556786
0.11388570 0.12285891 0.13253914 0.14298208 0.15424783 0.16640123
0.17951222 0.19365623 0.20891467 0.22537535 0.24313298 0.26228977
0.28295594 0.30525043 0.32930153 0.35524766 0.38323811 0.41343397
0.44600900 0.48115067 0.51906119 0.55995874 0.60407867 0.65167486
0.70302122 0.75841323
non-local potential: l,potential*integration weight
0 0.62022930 0.62128855 0.62243016 0.62366033 0.62498568 0.62641328
0.62795061 0.62960563 0.63138673 0.63330275 0.63536294 0.63757692
0.63995464 0.64250630 0.64524218 0.64817253 0.65130735 0.65465605
0.65822713 0.66202767 0.66606269 0.67033437 0.67484108 0.67957602
0.68452576 0.68966817 0.69497006 0.70038419 0.70584566 0.71126756
0.71653578 0.72150290 0.72598113 0.72973436 0.73246932 0.73382636
0.73337030 0.73058243 0.72485505 0.71549107 0.70171167 0.68267654
0.65752236 0.62542611 0.58570073 0.53792896 0.48213811 0.41900888
0.35009536 0.27800640 0.20646172 0.14009458 0.08384960 0.04186877
0.01596164 0.00423035 0.00115036 0.00066636 0.00047879 0.00029939
0.00016329 0.00007995 0.00003517 0.00001362 0.00000445 0.00000111
0.00000016 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
non-local potential: l,potential*integration weight
1 0.59551624 0.59463303 0.59368033 0.59265268 0.59154422 0.59034862
0.58905906 0.58766819 0.58616811 0.58455033 0.58280567 0.58092430
0.57889565 0.57670833 0.57435015 0.57180802 0.56906791 0.56611482
0.56293268 0.55950435 0.55581158 0.55183493 0.54755377 0.54294628
0.53798942 0.53265896 0.52692951 0.52077458 0.51416671 0.50707751
0.49947790 0.49133817 0.48262822 0.47331766 0.46337588 0.45277197
0.44147437 0.42945016 0.41666374 0.40307468 0.38863443 0.37328165
0.35693601 0.33949042 0.32080256 0.30068740 0.27891443 0.25521609
0.22931791 0.20100526 0.17024474 0.13737521 0.10336405 0.07007167
0.04035673 0.01767907 0.00470635 0.00076638 0.00047880 0.00029939
0.00016329 0.00007995 0.00003517 0.00001362 0.00000445 0.00000111
0.00000016 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
non-local potential: l,potential*integration weight
2 0.56305372 0.55961728 0.55591134 0.55191498 0.54760572 0.54295941
0.53795013 0.53255008 0.52672947 0.52045641 0.51369682 0.50641433
0.49857022 0.49012333 0.48103004 0.47124429 0.46071759 0.44939919
0.43723624 0.42417413 0.41015690 0.39512792 0.37903070 0.36181001
0.34341340 0.32379300 0.30290805 0.28072780 0.25723539 0.23243242
0.20634465 0.17902876 0.15058041 0.12114359 0.09092117 0.06018665
0.02929636 -0.00129833 -0.03104046 -0.05926034 -0.08517498 -0.10789810
-0.12646610 -0.13988656 -0.14721657 -0.14767751 -0.14080976 -0.12666296
-0.10600305 -0.08049270 -0.05276798 -0.02629475 -0.00486427 0.00837657
0.01228139 0.00892332 0.00342796 0.00074936 0.00047880 0.00029939
0.00016329 0.00007995 0.00003517 0.00001362 0.00000445 0.00000111
0.00000016 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000
number of radial functions **** Si PBE Ham-II basis 20Feb01-PAS ****
5
angular momentum, number of alphas
0 4
alphas - s - 4s/2/4s407 (bulk Si dzp Eopt+reopt c1)
0.10460000d+00 0.27226300d+00 1.30050800d+00 2.60103000d+00
wave function coefficients
0.20995300d+00 0.55978200d+00 -0.99128200d+00 0.33487100d+00
angular momentum, number of alphas
1 3
alphas - p - 3p/2/3p492 (bulk Si dzp Eopt + reopt c1)
0.09424100d+00 0.31767900d+00 1.56114500d+00
wave function coefficients
0.06761600d+00 0.31821200d+00 -0.06638300d+00
angular momentum, number of alphas
0 1
alphas - s - second zeta s polarization
0.10460000d+00
wave function coefficients
1.00000000d+00
angular momentum, number of alphas
1 1
alphas - p - second zeta p polarization
0.09424100d+00
wave function coefficients
1.00000000d+00
angular momentum, number of alphas
2 2
alphas - d - angular polarization (dzp Eopt)
0.32000000d+00 1.40000000d+00
wave function coefficients
0.31557000d+00 1.00000000d+00
shell occupancies for this silicon, Si: s(2.00)p(2.00)
2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000
end atom file
number of atoms in unit cell
8
atom, type, position vector
1 1 0.0000000000 0.0000000000 0.0000000000
2 1 5.1306060590 5.1306060590 0.0000000000
3 1 5.1306060590 0.0000000000 5.1306060590
4 1 0.0000000000 5.1306060590 5.1306060590
5 1 2.5653030295 2.5653030295 2.5653030295
6 1 7.6959090885 7.6959090885 2.5653030295
7 1 7.6959090885 2.5653030295 7.6959090885
8 1 2.5653030295 7.6959090885 7.6959090885
kgrid
0 0 0
end setup phase data
run phase input data
end of run phase data

16
examples/COUPLE/lammps_spparks/Makefile.g++ → examples/COUPLE/lammps_spparks/Makefile.mpi
View File

@ -2,18 +2,20 @@
SHELL = /bin/sh
# Paths to your local LAMMPS and SPPARKS home directories
LAMMPS = /home/sjplimp/lammps/git
SPPARKS = /home/sjplimp/spparks/git
# System-specific settings
LAMMPS = /home/sjplimp/lammps
SPPARKS = /home/sjplimp/spparks
CC = g++
CC = mpicxx
CCFLAGS = -g -O -DMPICH_IGNORE_CXX_SEEK -I../library
DEPFLAGS = -M
LINK = g++
LINK = mpicxx
LINKFLAGS = -g -O -L../library -L${LAMMPS}/src -L${SPPARKS}/src
USRLIB = -lcouple -llmp_g++ -lspk_g++
SYSLIB = -lfftw -lmpich -lpthread
USRLIB = -lcouple -llammps_mpi -lspparks_mpi
SYSLIB =
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size

97
examples/COUPLE/lammps_spparks/README
View File

@ -1,44 +1,67 @@
IMPORTANT NOTE: This example has not been updated since 2013,
so it is not likely to work anymore out of the box. There have
been changes to LAMMPS and its library interface that would need
to be applied. Please see the manual for the documentation of
the library interface.
This directory has an application that models grain growth in the
presence of strain.
The grain growth is simulated by a Potts model in a kinetic Monte
Carlo code SPPARKS. Clusters of like spins on a lattice represent
grains. The Hamiltonian for the energy due of a collection of spins
includes a strain term and is described on this page in the SPPARKS
documentation:
The grain growth is simulated by a Potts model in the kinetic Monte
Carlo code SPPARKS -- https://spparks.github.io
http://spparks.sandia.gov/doc/app_potts_strain.html.
Clusters of like spins on a lattice represent grains. The Hamiltonian
for the energy due of a collection of spins includes a strain term and
is described on this page in the SPPARKS documentation:
The strain is computed by the molecular dynamics code LAMMPS as a
particle displacement where pairs of atoms across a grain boundary are
of different types and thus push off from each other due to a
Lennard-Jones sigma between particles of different types that is
larger than the sigma between particles of the same type (interior to
grains).
https://spparks.github.io/doc/app_potts_strain.html
The strain is computed by the LAMMPS molecular dynamics code --
https://www.lammps.org -- as a particle displacement where pairs of
atoms across a grain boundary are of different types and thus push off
from each other due to a Lennard-Jones sigma between particles of
different types that is larger than the sigma between particles of the
same type (interior to grains).
lmpspk.cpp main program
it links LAMMPS and SPPARKS as libraries
it links to LAMMPS and SPPARKS as libraries
in.spparks SPPARKS input script, without the run command
lmppath.h contains path to LAMMPS home directory
spkpath.h contains path to SPPARKS home directory
After editing the Makefile, lmppath.h, and spkpath.h to make them
suitable for your box, type:
-----------------------------------
make -f Makefile.g++
(1) To build and run this coupled application, you must have SPPARKS
built on your system. It's WWW site is https://spparks.github.io and
it can be downloaded as a tarball or cloned as a local Git repo.
and you should get the lmpspk executable.
To build SPPARKS, do the following:
NOTE: To build and run this coupled application, you must of course,
have SPPARKS built on your system. It's WWW site is
http://www.sandia.gov/~sjplimp/spparks.html. It is an open-source
code, written by two of the LAMMPS authors.
% cd spparks/src
% make mpi
% make mode=lib mpi # build SPPARKS as a library
-----------------------------------
(2) You must also build the coupling library in
lammps/examples/COUPLE/library.
To build the coupling library, do the following:
% cd lammps/examples/COUPLE/library
% make -f Makefile.mpi
-----------------------------------
(3) Edit the Makefile.mpi, lmppath.h, and spkpath.h files in this
directory to make them suitable for your box. Each of the 3 files
has a comment telling you what to do.
-----------------------------------
(4) Build the coupled lmpspk application in this directory.
% make -f Makefile.mpi
This should give you a lmpspk executable.
-----------------------------------
(5) Run the test simulation
You can run lmpspk in serial or parallel as:
@ -52,7 +75,7 @@ Ndelta = time to run MC in each iteration
Sfactor = multiplier on strain effect
in.spparks = SPPARKS input script
The log files are for this run:
The log files included in this directory are for this run:
% lmpspk 20 10.0 1 in.spparks
@ -70,11 +93,15 @@ The driver code launches both SPPARKS and LAMMPS in parallel and they
both decompose their spatial domains in the same manner. The datums
in SPPARKS (lattice sites) are the same as the datums in LAMMPS
(coarse-grained particles). If this were not the case, more
sophisticated inter-code communication could be performed.
sophisticated inter-code communication could be performed. Note that
the in.lammps and data.lammps files are not inputs; they are generated
by the lmpspk driver.
You can look at the log files in the directory to see sample LAMMPS
and SPPARKS output for this simulation. Dump files produced by the
run are stored as dump.mc and dump.md. The image*.png files show
snapshots from both the LAMMPS and SPPARKS output. Note that the
in.lammps and data.lammps files are not inputs; they are generated by
the lmpspk driver.
You can look at the log files in the directory to see LAMMPS and
SPPARKS output for this simulation run on 1 and 4 processors. Dump
files produced by the run are named dump.mc and dump.md. The image
PPM files show snapshots from the SPPARKS and LAMMPS output. Compare
the image_spparks.0019.ppm and image_lammps.0190.ppm file. They were
written at the same point in the simulation by both codes. The color
maps for the 2 codes are not the same, but the morphology of the
grains is.

2
examples/COUPLE/lammps_spparks/in.lammps
View File

@ -111,4 +111,6 @@ pair_coeff 100 100 1.0 1.0
compute da all displace/atom
dump 1 all atom 10 dump.md
dump 2 all image 10 image_lammps.*.ppm type type zoom 1.6
dump_modify 2 pad 4 acolor * red/green/blue/aqua/magenta/yellow
thermo 1

6
examples/COUPLE/lammps_spparks/in.spparks
View File

@ -20,4 +20,8 @@ diag_style energy
temperature 1.0
stats 10.0
dump 1 10.0 dump.mc
dump 1 text 10.0 dump.mc id site x y
dump 2 image 1000 image_spparks.*.ppm site site view 0 0 box no 0.1 &
crange 1 100 drange 1 1 shape cube zoom 1.5 size 512 512
dump_modify 2 pad 4

4
examples/COUPLE/lammps_spparks/lmppath.h
View File

@ -1 +1,3 @@
#define LMPPATH /home/sjplimp/lammps
// path to your LAMMPS home directory
#define LMPPATH /home/sjplimp/lammps/git

54
examples/COUPLE/lammps_spparks/lmpspk.cpp
View File

@ -14,8 +14,8 @@
#include "lammps_data_write.h"
#include "many2many.h"
#include "memory.h"
#include "error.h"
#include "memorylib.h"
#include "errorlib.h"
#define QUOTE_(x) #x
#define QUOTE(x) QUOTE_(x)
@ -51,8 +51,8 @@ int main(int narg, char **arg)
MPI_Comm_rank(comm,&me);
MPI_Comm_size(comm,&nprocs);
Memory *memory = new Memory(comm);
Error *error = new Error(comm);
MemoryLib *memory = new MemoryLib(comm);
ErrorLib *error = new ErrorLib(comm);
// command-line args
@ -83,28 +83,28 @@ int main(int narg, char **arg)
double **xyz;
double *strain;
dimension = *((int *) spparks_extract(spk,"dimension"));
nglobal = *((int *) spparks_extract(spk,"nglobal"));
nlocal_spparks = *((int *) spparks_extract(spk,"nlocal"));
dimension = *((int *) spparks_extract(spk,(char *) "dimension"));
nglobal = *((int *) spparks_extract(spk,(char *) "nglobal"));
nlocal_spparks = *((int *) spparks_extract(spk,(char *) "nlocal"));
boxxlo = *((double *) spparks_extract(spk,"boxxlo"));
boxxhi = *((double *) spparks_extract(spk,"boxxhi"));
boxylo = *((double *) spparks_extract(spk,"boxylo"));
boxyhi = *((double *) spparks_extract(spk,"boxyhi"));
boxxlo = *((double *) spparks_extract(spk,(char *) "boxxlo"));
boxxhi = *((double *) spparks_extract(spk,(char *) "boxxhi"));
boxylo = *((double *) spparks_extract(spk,(char *) "boxylo"));
boxyhi = *((double *) spparks_extract(spk,(char *) "boxyhi"));
if (dimension == 3) {
boxzlo = *((double *) spparks_extract(spk,"boxzlo"));
boxzhi = *((double *) spparks_extract(spk,"boxzhi"));
boxzlo = *((double *) spparks_extract(spk,(char *) "boxzlo"));
boxzhi = *((double *) spparks_extract(spk,(char *) "boxzhi"));
} else {
boxzlo = -0.5;
boxzhi = 0.5;
}
id_spparks = (int *) spparks_extract(spk,"id");
spins = (int *) spparks_extract(spk,"site");
xyz = (double **) spparks_extract(spk,"xyz");
id_spparks = (int *) spparks_extract(spk,(char *) "id");
spins = (int *) spparks_extract(spk,(char *) "site");
xyz = (double **) spparks_extract(spk,(char *) "xyz");
nspins = *((int *) spparks_extract(spk,"nspins"));
strain = (double *) spparks_extract(spk,"strain");
nspins = *((int *) spparks_extract(spk,(char *) "nspins"));
strain = (double *) spparks_extract(spk,(char *) "strain");
// write a LAMMPS input script using SPPARKS params
@ -114,7 +114,7 @@ int main(int narg, char **arg)
fprintf(fp,"units lj\n");
sprintf(str,"dimension %d\n",dimension);
fprintf(fp,str);
fprintf(fp,"%s",str);
fprintf(fp,"atom_style atomic\n\n");
fprintf(fp,"read_data data.lammps\n");
@ -124,12 +124,14 @@ int main(int narg, char **arg)
fprintf(fp,"pair_coeff * * 1.0 1.2\n");
for (i = 0; i < nspins; i++) {
sprintf(str,"pair_coeff %d %d 1.0 1.0\n",i+1,i+1);
fprintf(fp,str);
fprintf(fp,"%s",str);
}
fprintf(fp,"\n");
fprintf(fp,"compute da all displace/atom\n\n");
fprintf(fp,"dump 1 all atom 10 dump.md\n");
fprintf(fp,"dump 2 all image 10 image_lammps.*.ppm type type zoom 1.6\n");
fprintf(fp,"dump_modify 2 pad 4 acolor * red/green/blue/aqua/magenta/yellow\n");
fprintf(fp,"thermo 1\n");
fclose(fp);
@ -138,12 +140,12 @@ int main(int narg, char **arg)
// write a LAMMPS data file using SPPARKS data
LAMMPSDataWrite *lwd = new LAMMPSDataWrite(MPI_COMM_WORLD);
lwd->file("data.lammps");
lwd->header("%d atoms",nglobal);
lwd->header("%d atom types",nspins);
lwd->header("%g %g xlo xhi",boxxlo,boxxhi);
lwd->header("%g %g ylo yhi",boxylo,boxyhi);
lwd->header("%g %g zlo zhi",boxzlo,boxzhi);
lwd->file((char *) "data.lammps");
lwd->header((char *) "%d atoms",nglobal);
lwd->header((char *) "%d atom types",nspins);
lwd->header((char *) "%g %g xlo xhi",boxxlo,boxxhi);
lwd->header((char *) "%g %g ylo yhi",boxylo,boxyhi);
lwd->header((char *) "%g %g zlo zhi",boxzlo,boxzhi);
lwd->atoms(nlocal_spparks);
lwd->atoms(id_spparks);
lwd->atoms(spins);

1618
examples/COUPLE/lammps_spparks/log.lammps.1
View File

File diff suppressed because it is too large Load Diff

1815
examples/COUPLE/lammps_spparks/log.lammps.4
View File

File diff suppressed because it is too large Load Diff

324
examples/COUPLE/lammps_spparks/log.spparks.1
View File

@ -1,4 +1,4 @@
SPPARKS (26 Aug 2010)
SPPARKS (19 Sept 2022)
# SPPARKS input for coupling MD/MC
seed 56789
@ -28,244 +28,246 @@ diag_style energy
temperature 1.0
stats 10.0
dump 1 10.0 dump.mc
dump 1 text 10.0 dump.mc id site x y
run 10Setting up run ...
Running with 32-bit site IDs
Memory usage per processor = 2.375 Mbytes
Time Naccept Nreject Nsweeps CPU Energy
0 0 0 0 0 19766
10 17929 0 0 0.0776 5324
Loop time of 0.077626 on 1 procs
10 18978 0 13 0.0259 5500
Loop time of 0.0258905 on 1 procs
Solve time (%) = 0.0070138 (9.03537)
Solve time (%) = 0.00155363 (6.00079)
Update time (%) = 0 (0)
Comm time (%) = 0.00146031 (1.88122)
Outpt time (%) = 0.00415015 (5.34634)
App time (%) = 0.0614648 (79.1807)
Other time (%) = 0.00353694 (4.55639)
Comm time (%) = 0.000642316 (2.4809)
Outpt time (%) = 0.000680321 (2.62769)
App time (%) = 0.0226682 (87.5542)
Other time (%) = 0.000346003 (1.33641)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
10 17929 0 0 0 5324
20 24582 0 0 0.0279 4750
Loop time of 0.027904 on 1 procs
10 18978 0 13 0 5500
20 25374 0 18 0.00709 4552
Loop time of 0.00708869 on 1 procs
Solve time (%) = 0.00271416 (9.72676)
Solve time (%) = 0.000496193 (6.99978)
Update time (%) = 0 (0)
Comm time (%) = 0.000461817 (1.65502)
Outpt time (%) = 0.0042181 (15.1165)
App time (%) = 0.0191288 (68.5521)
Other time (%) = 0.00138116 (4.94967)
Comm time (%) = 0.000158039 (2.22945)
Outpt time (%) = 0.0006739 (9.50669)
App time (%) = 0.00564639 (79.6535)
Other time (%) = 0.000114167 (1.61055)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
20 24582 0 0 0 4750
30 30109 0 0 0.0234 4264
Loop time of 0.023375 on 1 procs
20 25374 0 18 0 4552
30 30752 0 23 0.00575 4096
Loop time of 0.00575649 on 1 procs
Solve time (%) = 0.00216675 (9.2695)
Solve time (%) = 0.000415252 (7.21363)
Update time (%) = 0 (0)
Comm time (%) = 0.000342846 (1.46672)
Outpt time (%) = 0.00416183 (17.8046)
App time (%) = 0.015563 (66.5796)
Other time (%) = 0.00114059 (4.87954)
Comm time (%) = 0.00013092 (2.2743)
Outpt time (%) = 0.000662723 (11.5126)
App time (%) = 0.00445117 (77.3244)
Other time (%) = 9.6422e-05 (1.67501)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
30 30109 0 0 0 4264
40 35032 0 0 0.0208 3880
Loop time of 0.020786 on 1 procs
30 30752 0 23 0 4096
40 35529 0 27 0.00589 3596
Loop time of 0.00589801 on 1 procs
Solve time (%) = 0.0019896 (9.57182)
Solve time (%) = 0.000424563 (7.19841)
Update time (%) = 0 (0)
Comm time (%) = 0.000316858 (1.52438)
Outpt time (%) = 0.00413609 (19.8984)
App time (%) = 0.0132952 (63.962)
Other time (%) = 0.00104833 (5.04341)
Comm time (%) = 0.000114131 (1.93508)
Outpt time (%) = 0.000763593 (12.9466)
App time (%) = 0.0044969 (76.2443)
Other time (%) = 9.8828e-05 (1.67562)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
40 35032 0 0 0 3880
50 39543 0 0 0.0193 3784
Loop time of 0.0193491 on 1 procs
40 35529 0 27 0 3596
50 39736 0 31 0.00444 3298
Loop time of 0.00444854 on 1 procs
Solve time (%) = 0.00185919 (9.60865)
Solve time (%) = 0.000323247 (7.26637)
Update time (%) = 0 (0)
Comm time (%) = 0.000333071 (1.72138)
Outpt time (%) = 0.00412297 (21.3083)
App time (%) = 0.0120728 (62.3946)
Other time (%) = 0.000961065 (4.96698)
Comm time (%) = 9.6777e-05 (2.17548)
Outpt time (%) = 0.000637529 (14.3312)
App time (%) = 0.00331502 (74.5193)
Other time (%) = 7.5967e-05 (1.70769)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
50 39543 0 0 0 3784
60 43899 0 0 0.0187 3706
Loop time of 0.018713 on 1 procs
50 39736 0 31 0 3298
60 43567 0 35 0.00507 3296
Loop time of 0.0050729 on 1 procs
Solve time (%) = 0.00176001 (9.40526)
Solve time (%) = 0.000354098 (6.98019)
Update time (%) = 0 (0)
Comm time (%) = 0.000314474 (1.68051)
Outpt time (%) = 0.00413895 (22.118)
App time (%) = 0.0116153 (62.0706)
Other time (%) = 0.000884295 (4.72556)
Comm time (%) = 0.000114818 (2.26336)
Outpt time (%) = 0.000893366 (17.6106)
App time (%) = 0.00362051 (71.3697)
Other time (%) = 9.0105e-05 (1.7762)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
60 43899 0 0 0 3706
70 48028 0 0 0.0179 3392
Loop time of 0.0178769 on 1 procs
60 43567 0 35 0 3296
70 47305 0 39 0.00417 3174
Loop time of 0.00417405 on 1 procs
Solve time (%) = 0.00174618 (9.76781)
Solve time (%) = 0.00030627 (7.33747)
Update time (%) = 0 (0)
Comm time (%) = 0.000296593 (1.65909)
Outpt time (%) = 0.00414801 (23.2032)
App time (%) = 0.0108221 (60.5367)
Other time (%) = 0.000864029 (4.83322)
Comm time (%) = 9.1156e-05 (2.18387)
Outpt time (%) = 0.000689193 (16.5114)
App time (%) = 0.00301511 (72.2347)
Other time (%) = 7.232e-05 (1.73261)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
70 48028 0 0 0 3392
80 51900 0 0 0.017 3208
Loop time of 0.0169971 on 1 procs
70 47305 0 39 0 3174
80 51214 0 43 0.00437 3252
Loop time of 0.00437516 on 1 procs
Solve time (%) = 0.00157022 (9.23819)
Solve time (%) = 0.000332427 (7.59805)
Update time (%) = 0 (0)
Comm time (%) = 0.000290394 (1.70849)
Outpt time (%) = 0.00416803 (24.522)
App time (%) = 0.0101995 (60.0076)
Other time (%) = 0.0007689 (4.52371)
Comm time (%) = 9.1593e-05 (2.09348)
Outpt time (%) = 0.00064481 (14.738)
App time (%) = 0.00323051 (73.8375)
Other time (%) = 7.5822e-05 (1.73301)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
80 51900 0 0 0 3208
90 55450 0 0 0.0159 3162
Loop time of 0.0158761 on 1 procs
80 51214 0 43 0 3252
90 54863 0 47 0.00417 3016
Loop time of 0.00417621 on 1 procs
Solve time (%) = 0.0014894 (9.38143)
Solve time (%) = 0.000285188 (6.82887)
Update time (%) = 0 (0)
Comm time (%) = 0.000301123 (1.89671)
Outpt time (%) = 0.00413799 (26.0644)
App time (%) = 0.00924802 (58.2514)
Other time (%) = 0.00069952 (4.40613)
Comm time (%) = 9.0115e-05 (2.15782)
Outpt time (%) = 0.000719767 (17.2349)
App time (%) = 0.00301373 (72.1642)
Other time (%) = 6.7413e-05 (1.61421)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
90 55450 0 0 0 3162
100 59009 0 0 0.0158 3038
Loop time of 0.0158172 on 1 procs
90 54863 0 47 0 3016
100 58060 0 51 0.00369 2766
Loop time of 0.00369187 on 1 procs
Solve time (%) = 0.00142503 (9.00938)
Solve time (%) = 0.000253511 (6.86674)
Update time (%) = 0 (0)
Comm time (%) = 0.000296831 (1.87664)
Outpt time (%) = 0.00412178 (26.0589)
App time (%) = 0.00923729 (58.4004)
Other time (%) = 0.000736237 (4.65467)
Comm time (%) = 8.878e-05 (2.40475)
Outpt time (%) = 0.000686238 (18.5878)
App time (%) = 0.00260318 (70.5111)
Other time (%) = 6.0163e-05 (1.62961)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
100 59009 0 0 0 3038
110 62454 0 0 0.0155 3066
Loop time of 0.015537 on 1 procs
100 58060 0 51 0 2766
110 61110 0 55 0.00349 2840
Loop time of 0.00349695 on 1 procs
Solve time (%) = 0.00135612 (8.72834)
Solve time (%) = 0.000239587 (6.85131)
Update time (%) = 0 (0)
Comm time (%) = 0.000293732 (1.89053)
Outpt time (%) = 0.00415182 (26.7221)
App time (%) = 0.00904965 (58.2457)
Other time (%) = 0.000685692 (4.41328)
Comm time (%) = 8.1517e-05 (2.33109)
Outpt time (%) = 0.000719507 (20.5753)
App time (%) = 0.0023994 (68.614)
Other time (%) = 5.6943e-05 (1.62836)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
110 62454 0 0 0 3066
120 65856 0 0 0.0152 2898
Loop time of 0.0152211 on 1 procs
110 61110 0 55 0 2840
120 64087 0 59 0.00325 2714
Loop time of 0.00324861 on 1 procs
Solve time (%) = 0.00139046 (9.13505)
Solve time (%) = 0.000225271 (6.93437)
Update time (%) = 0 (0)
Comm time (%) = 0.000291109 (1.91253)
Outpt time (%) = 0.0041492 (27.2595)
App time (%) = 0.00871038 (57.2257)
Other time (%) = 0.00067997 (4.46728)
Comm time (%) = 8.3445e-05 (2.56863)
Outpt time (%) = 0.000647543 (19.9329)
App time (%) = 0.00223748 (68.8748)
Other time (%) = 5.4877e-05 (1.68924)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
120 65856 0 0 0 2898
130 68856 0 0 0.0137 2798
Loop time of 0.0137191 on 1 procs
120 64087 0 59 0 2714
130 67004 0 63 0.00333 2664
Loop time of 0.00333198 on 1 procs
Solve time (%) = 0.00130701 (9.52695)
Solve time (%) = 0.00022963 (6.89169)
Update time (%) = 0 (0)
Comm time (%) = 0.000296831 (2.16364)
Outpt time (%) = 0.00412989 (30.1032)
App time (%) = 0.00742817 (54.1448)
Other time (%) = 0.000557184 (4.06138)
Comm time (%) = 9.0368e-05 (2.71214)
Outpt time (%) = 0.000650383 (19.5194)
App time (%) = 0.00230627 (69.2163)
Other time (%) = 5.5328e-05 (1.66051)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
130 68856 0 0 0 2798
140 71967 0 0 0.0141 2700
Loop time of 0.0141542 on 1 procs
130 67004 0 63 0 2664
140 69933 0 67 0.00324 2680
Loop time of 0.00324401 on 1 procs
Solve time (%) = 0.00132799 (9.38232)
Solve time (%) = 0.000227399 (7.00982)
Update time (%) = 0 (0)
Comm time (%) = 0.000284195 (2.00785)
Outpt time (%) = 0.00414681 (29.2974)
App time (%) = 0.00777125 (54.9042)
Other time (%) = 0.000623941 (4.40817)
Comm time (%) = 8.818e-05 (2.71824)
Outpt time (%) = 0.000638812 (19.6921)
App time (%) = 0.00223398 (68.8649)
Other time (%) = 5.5635e-05 (1.71501)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
140 71967 0 0 0 2700
150 74773 0 0 0.0132 2644
Loop time of 0.0131881 on 1 procs
140 69933 0 67 0 2680
150 72830 0 71 0.00314 2664
Loop time of 0.0031476 on 1 procs
Solve time (%) = 0.00111961 (8.48956)
Solve time (%) = 0.000213509 (6.78324)
Update time (%) = 0 (0)
Comm time (%) = 0.000277758 (2.10612)
Outpt time (%) = 0.00413394 (31.3459)
App time (%) = 0.00711513 (53.951)
Other time (%) = 0.000541687 (4.10738)
Comm time (%) = 8.6263e-05 (2.7406)
Outpt time (%) = 0.000676177 (21.4823)
App time (%) = 0.00211915 (67.326)
Other time (%) = 5.2495e-05 (1.66778)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
150 74773 0 0 0 2644
160 77662 0 0 0.0134 2616
Loop time of 0.0133891 on 1 procs
150 72830 0 71 0 2664
160 75877 0 75 0.00386 2640
Loop time of 0.00386614 on 1 procs
Solve time (%) = 0.00116301 (8.68621)
Solve time (%) = 0.000262699 (6.79487)
Update time (%) = 0 (0)
Comm time (%) = 0.00027895 (2.08341)
Outpt time (%) = 0.00415397 (31.025)
App time (%) = 0.00725079 (54.1544)
Other time (%) = 0.000542402 (4.05107)
Comm time (%) = 0.000115859 (2.99676)
Outpt time (%) = 0.000745615 (19.2858)
App time (%) = 0.00267785 (69.2643)
Other time (%) = 6.4111e-05 (1.65827)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
160 77662 0 0 0 2616
170 80475 0 0 0.0131 2538
Loop time of 0.0130939 on 1 procs
160 75877 0 75 0 2640
170 78733 0 79 0.00555 2486
Loop time of 0.0055484 on 1 procs
Solve time (%) = 0.00108457 (8.28296)
Solve time (%) = 0.000407211 (7.33925)
Update time (%) = 0 (0)
Comm time (%) = 0.000279665 (2.13583)
Outpt time (%) = 0.00412798 (31.5259)
App time (%) = 0.00700951 (53.5324)
Other time (%) = 0.000592232 (4.52294)
Comm time (%) = 0.000168943 (3.04489)
Outpt time (%) = 0.000823976 (14.8507)
App time (%) = 0.00404893 (72.9746)
Other time (%) = 9.9346e-05 (1.79053)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
170 80475 0 0 0 2538
180 83407 0 0 0.0136 2660
Loop time of 0.0136199 on 1 procs
170 78733 0 79 0 2486
180 81400 0 83 0.00291 2396
Loop time of 0.00291697 on 1 procs
Solve time (%) = 0.00117278 (8.61079)
Solve time (%) = 0.000197105 (6.75718)
Update time (%) = 0 (0)
Comm time (%) = 0.000262737 (1.92907)
Outpt time (%) = 0.00413108 (30.3312)
App time (%) = 0.0074532 (54.7229)
Other time (%) = 0.0006001 (4.40605)
Comm time (%) = 8.6733e-05 (2.97339)
Outpt time (%) = 0.000641861 (22.0044)
App time (%) = 0.00194335 (66.6221)
Other time (%) = 4.7923e-05 (1.6429)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
180 83407 0 0 0 2660
190 86407 0 0 0.0138 2656
Loop time of 0.013859 on 1 procs
180 81400 0 83 0 2396
190 84097 0 86 0.00291 2418
Loop time of 0.00290961 on 1 procs
Solve time (%) = 0.00119066 (8.59124)
Solve time (%) = 0.000198685 (6.82859)
Update time (%) = 0 (0)
Comm time (%) = 0.000247717 (1.7874)
Outpt time (%) = 0.00414801 (29.93)
App time (%) = 0.00767326 (55.3665)
Other time (%) = 0.000599384 (4.32486)
Comm time (%) = 6.5496e-05 (2.25103)
Outpt time (%) = 0.000671627 (23.0831)
App time (%) = 0.00192582 (66.1883)
Other time (%) = 4.7978e-05 (1.64895)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
190 86407 0 0 0 2656
200 88961 0 0 0.0124 2374
Loop time of 0.0124531 on 1 procs
190 84097 0 86 0 2418
200 86656 0 90 0.00332 2442
Loop time of 0.00332468 on 1 procs
Solve time (%) = 0.00107932 (8.6671)
Solve time (%) = 0.000220838 (6.64238)
Update time (%) = 0 (0)
Comm time (%) = 0.000233412 (1.87433)
Outpt time (%) = 0.00414777 (33.3072)
App time (%) = 0.00648117 (52.0447)
Other time (%) = 0.000511408 (4.10668)
Comm time (%) = 9.3912e-05 (2.82469)
Outpt time (%) = 0.000744786 (22.4017)
App time (%) = 0.00221113 (66.5064)
Other time (%) = 5.402e-05 (1.62482)

324
examples/COUPLE/lammps_spparks/log.spparks.4
View File

@ -1,4 +1,4 @@
SPPARKS (26 Aug 2010)
SPPARKS (19 Sept 2022)
# SPPARKS input for coupling MD/MC
seed 56789
@ -28,244 +28,246 @@ diag_style energy
temperature 1.0
stats 10.0
dump 1 10.0 dump.mc
dump 1 text 10.0 dump.mc id site x y
run 10Setting up run ...
Running with 32-bit site IDs
Memory usage per processor = 2.375 Mbytes
Time Naccept Nreject Nsweeps CPU Energy
0 0 0 0 0 19766
10 18695 0 0 0.024 5696
Loop time of 0.0240365 on 4 procs
10 18709 0 14 0.00995 5410
Loop time of 0.00996147 on 4 procs
Solve time (%) = 0.0017997 (7.48737)
Solve time (%) = 0.000401817 (4.03371)
Update time (%) = 0 (0)
Comm time (%) = 0.00263286 (10.9536)
Outpt time (%) = 0.00416493 (17.3275)
App time (%) = 0.0137114 (57.044)
Other time (%) = 0.00172764 (7.18756)
Comm time (%) = 0.00184758 (18.5473)
Outpt time (%) = 0.000835493 (8.38724)
App time (%) = 0.00643178 (64.5665)
Other time (%) = 0.000444804 (4.46524)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
10 18695 0 0 0 5696
20 25730 0 0 0.0114 4806
Loop time of 0.0113776 on 4 procs
10 18709 0 14 0 5410
20 25405 0 20 0.00348 4414
Loop time of 0.00348928 on 4 procs
Solve time (%) = 0.000647247 (5.68877)
Solve time (%) = 0.000145149 (4.15985)
Update time (%) = 0 (0)
Comm time (%) = 0.0013088 (11.5033)
Outpt time (%) = 0.00417346 (36.6812)
App time (%) = 0.0045594 (40.0733)
Other time (%) = 0.000688732 (6.05338)
Comm time (%) = 0.000562263 (16.114)
Outpt time (%) = 0.0007944 (22.7669)
App time (%) = 0.00176801 (50.6697)
Other time (%) = 0.000219463 (6.28963)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
20 25730 0 0 0 4806
30 31377 0 0 0.00985 4308
Loop time of 0.00987101 on 4 procs
20 25405 0 20 0 4414
30 30724 0 25 0.00314 4092
Loop time of 0.00314216 on 4 procs
Solve time (%) = 0.000525832 (5.32704)
Solve time (%) = 0.000123228 (3.92176)
Update time (%) = 0 (0)
Comm time (%) = 0.0012235 (12.3949)
Outpt time (%) = 0.00415748 (42.1181)
App time (%) = 0.00343758 (34.825)
Other time (%) = 0.000526607 (5.33489)
Comm time (%) = 0.000561445 (17.8681)
Outpt time (%) = 0.00079681 (25.3586)
App time (%) = 0.00146373 (46.5835)
Other time (%) = 0.000196952 (6.26804)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
30 31377 0 0 0 4308
40 36311 0 0 0.0092 3840
Loop time of 0.00922179 on 4 procs
30 30724 0 25 0 4092
40 35289 0 30 0.00256 3496
Loop time of 0.0025659 on 4 procs
Solve time (%) = 0.000474155 (5.14168)
Solve time (%) = 9.47535e-05 (3.6928)
Update time (%) = 0 (0)
Comm time (%) = 0.00114667 (12.4344)
Outpt time (%) = 0.00414455 (44.943)
App time (%) = 0.00293165 (31.7905)
Other time (%) = 0.000524759 (5.69043)
Comm time (%) = 0.000508415 (19.8143)
Outpt time (%) = 0.000788757 (30.74)
App time (%) = 0.00106383 (41.4604)
Other time (%) = 0.000110143 (4.29259)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
40 36311 0 0 0 3840
50 40886 0 0 0.00891 3534
Loop time of 0.0089252 on 4 procs
40 35289 0 30 0 3496
50 39511 0 35 0.00252 3294
Loop time of 0.00252512 on 4 procs
Solve time (%) = 0.000433862 (4.86109)
Solve time (%) = 8.7092e-05 (3.44903)
Update time (%) = 0 (0)
Comm time (%) = 0.00113171 (12.68)
Outpt time (%) = 0.00413698 (46.3517)
App time (%) = 0.00268257 (30.0561)
Other time (%) = 0.000540078 (6.05116)
Comm time (%) = 0.000631729 (25.0178)
Outpt time (%) = 0.000780138 (30.8952)
App time (%) = 0.000963016 (38.1375)
Other time (%) = 6.31405e-05 (2.5005)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
50 40886 0 0 0 3534
60 44888 0 0 0.00831 3306
Loop time of 0.00833625 on 4 procs
50 39511 0 35 0 3294
60 43241 0 40 0.00254 3158
Loop time of 0.00254794 on 4 procs
Solve time (%) = 0.000383437 (4.59963)
Solve time (%) = 8.5528e-05 (3.35675)
Update time (%) = 0 (0)
Comm time (%) = 0.00106108 (12.7285)
Outpt time (%) = 0.00413227 (49.5699)
App time (%) = 0.00232393 (27.8774)
Other time (%) = 0.000435531 (5.22455)
Comm time (%) = 0.000598337 (23.4831)
Outpt time (%) = 0.000777931 (30.5317)
App time (%) = 0.000940118 (36.8971)
Other time (%) = 0.00014603 (5.73128)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
60 44888 0 0 0 3306
70 48583 0 0 0.00806 3078
Loop time of 0.0080772 on 4 procs
60 43241 0 40 0 3158
70 46797 0 44 0.00248 3060
Loop time of 0.00248266 on 4 procs
Solve time (%) = 0.000353277 (4.37375)
Solve time (%) = 8.14515e-05 (3.28081)
Update time (%) = 0 (0)
Comm time (%) = 0.00102895 (12.739)
Outpt time (%) = 0.0041061 (50.8357)
App time (%) = 0.00213838 (26.4742)
Other time (%) = 0.000450492 (5.57732)
Comm time (%) = 0.000482648 (19.4407)
Outpt time (%) = 0.000991271 (39.9277)
App time (%) = 0.00085854 (34.5814)
Other time (%) = 6.87532e-05 (2.76933)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
70 48583 0 0 0 3078
80 52044 0 0 0.00786 2998
Loop time of 0.00788343 on 4 procs
70 46797 0 44 0 3060
80 50183 0 48 0.0024 3102
Loop time of 0.00240397 on 4 procs
Solve time (%) = 0.000333607 (4.23175)
Solve time (%) = 8.22802e-05 (3.42268)
Update time (%) = 0 (0)
Comm time (%) = 0.00101435 (12.8669)
Outpt time (%) = 0.00420028 (53.2799)
App time (%) = 0.00198931 (25.234)
Other time (%) = 0.000345886 (4.3875)
Comm time (%) = 0.000494873 (20.5856)
Outpt time (%) = 0.00085299 (35.4825)
App time (%) = 0.000883469 (36.7504)
Other time (%) = 9.03613e-05 (3.75883)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
80 52044 0 0 0 2998
90 55352 0 0 0.0083 3026
Loop time of 0.00831437 on 4 procs
80 50183 0 48 0 3102
90 53732 0 52 0.00272 3028
Loop time of 0.00272017 on 4 procs
Solve time (%) = 0.00031358 (3.77154)
Solve time (%) = 9.94713e-05 (3.6568)
Update time (%) = 0 (0)
Comm time (%) = 0.00111783 (13.4445)
Outpt time (%) = 0.00467652 (56.2462)
App time (%) = 0.00188529 (22.6751)
Other time (%) = 0.00032115 (3.86259)
Comm time (%) = 0.000613542 (22.5553)
Outpt time (%) = 0.000800183 (29.4166)
App time (%) = 0.00108281 (39.8067)
Other time (%) = 0.000124164 (4.56456)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
90 55352 0 0 0 3026
100 58494 0 0 0.00733 2742
Loop time of 0.00735307 on 4 procs
90 53732 0 52 0 3028
100 57112 0 56 0.0023 2942
Loop time of 0.00230787 on 4 procs
Solve time (%) = 0.000297189 (4.0417)
Solve time (%) = 7.58975e-05 (3.28864)
Update time (%) = 0 (0)
Comm time (%) = 0.000801027 (10.8938)
Outpt time (%) = 0.00418043 (56.8529)
App time (%) = 0.00179577 (24.422)
Other time (%) = 0.000278652 (3.7896)
Comm time (%) = 0.000502726 (21.7831)
Outpt time (%) = 0.000796114 (34.4956)
App time (%) = 0.000828819 (35.9127)
Other time (%) = 0.000104316 (4.51999)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
100 58494 0 0 0 2742
110 61498 0 0 0.00732 2636
Loop time of 0.00733691 on 4 procs
100 57112 0 56 0 2942
110 60445 0 60 0.00192 2850
Loop time of 0.00192261 on 4 procs
Solve time (%) = 0.000282168 (3.84587)
Solve time (%) = 6.89883e-05 (3.58826)
Update time (%) = 0 (0)
Comm time (%) = 0.000877678 (11.9625)
Outpt time (%) = 0.00414526 (56.4987)
App time (%) = 0.00174332 (23.7609)
Other time (%) = 0.000288486 (3.93199)
Comm time (%) = 0.000257782 (13.4079)
Outpt time (%) = 0.000791242 (41.1545)
App time (%) = 0.000735212 (38.2403)
Other time (%) = 6.9388e-05 (3.60905)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
110 61498 0 0 0 2636
120 64343 0 0 0.00719 2518
Loop time of 0.00721735 on 4 procs
110 60445 0 60 0 2850
120 63603 0 64 0.00193 2866
Loop time of 0.00193198 on 4 procs
Solve time (%) = 0.000270605 (3.74937)
Solve time (%) = 6.44032e-05 (3.33354)
Update time (%) = 0 (0)
Comm time (%) = 0.00078702 (10.9046)
Outpt time (%) = 0.00416625 (57.7254)
App time (%) = 0.00162369 (22.497)
Other time (%) = 0.000369787 (5.12359)
Comm time (%) = 0.00027428 (14.1969)
Outpt time (%) = 0.000812462 (42.0534)
App time (%) = 0.000682923 (35.3484)
Other time (%) = 9.79088e-05 (5.0678)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
120 64343 0 0 0 2518
130 66901 0 0 0.00709 2480
Loop time of 0.00710845 on 4 procs
120 63603 0 64 0 2866
130 66749 0 68 0.0022 2710
Loop time of 0.00220226 on 4 procs
Solve time (%) = 0.000247002 (3.47476)
Solve time (%) = 8.013e-05 (3.63854)
Update time (%) = 0 (0)
Comm time (%) = 0.00100386 (14.1221)
Outpt time (%) = 0.00416774 (58.6307)
App time (%) = 0.00143349 (20.166)
Other time (%) = 0.00025636 (3.60641)
Comm time (%) = 0.000362387 (16.4552)
Outpt time (%) = 0.000819649 (37.2186)
App time (%) = 0.000844146 (38.3309)
Other time (%) = 9.59462e-05 (4.35672)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
130 66901 0 0 0 2480
140 69617 0 0 0.00723 2462
Loop time of 0.00725645 on 4 procs
130 66749 0 68 0 2710
140 69868 0 72 0.00276 2822
Loop time of 0.00276561 on 4 procs
Solve time (%) = 0.000262678 (3.61992)
Solve time (%) = 8.8444e-05 (3.19799)
Update time (%) = 0 (0)
Comm time (%) = 0.000848353 (11.691)
Outpt time (%) = 0.00418752 (57.7076)
App time (%) = 0.00152171 (20.9704)
Other time (%) = 0.000436187 (6.01102)
Comm time (%) = 0.000566006 (20.4659)
Outpt time (%) = 0.00100224 (36.2395)
App time (%) = 0.000938724 (33.9427)
Other time (%) = 0.000170192 (6.15388)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
140 69617 0 0 0 2462
150 72516 0 0 0.0077 2368
Loop time of 0.00771403 on 4 procs
140 69868 0 72 0 2822
150 72809 0 77 0.00203 2530
Loop time of 0.00203296 on 4 procs
Solve time (%) = 0.000279188 (3.61922)
Solve time (%) = 6.10922e-05 (3.00508)
Update time (%) = 0 (0)
Comm time (%) = 0.00115103 (14.9212)
Outpt time (%) = 0.00420797 (54.5495)
App time (%) = 0.00164241 (21.2911)
Other time (%) = 0.000433445 (5.61892)
Comm time (%) = 0.000430907 (21.196)
Outpt time (%) = 0.000773949 (38.07)
App time (%) = 0.000649508 (31.9488)
Other time (%) = 0.000117508 (5.78011)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
150 72516 0 0 0 2368
160 75201 0 0 0.00745 2384
Loop time of 0.00747746 on 4 procs
150 72809 0 77 0 2530
160 75490 0 82 0.00243 2560
Loop time of 0.00243939 on 4 procs
Solve time (%) = 0.00026089 (3.48901)
Solve time (%) = 7.29237e-05 (2.98943)
Update time (%) = 0 (0)
Comm time (%) = 0.00115579 (15.457)
Outpt time (%) = 0.00416714 (55.7293)
App time (%) = 0.0015164 (20.2796)
Other time (%) = 0.000377238 (5.045)
Comm time (%) = 0.000533877 (21.8857)
Outpt time (%) = 0.000900521 (36.9159)
App time (%) = 0.000753532 (30.8902)
Other time (%) = 0.000178534 (7.31879)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
160 75201 0 0 0 2384
170 77794 0 0 0.00709 2286
Loop time of 0.00710869 on 4 procs
160 75490 0 82 0 2560
170 78382 0 86 0.00203 2424
Loop time of 0.00203432 on 4 procs
Solve time (%) = 0.000261724 (3.68175)
Solve time (%) = 6.05745e-05 (2.97762)
Update time (%) = 0 (0)
Comm time (%) = 0.000879705 (12.3751)
Outpt time (%) = 0.00419676 (59.0371)
App time (%) = 0.00145274 (20.4362)
Other time (%) = 0.000317752 (4.46992)
Comm time (%) = 0.000357404 (17.5687)
Outpt time (%) = 0.000830967 (40.8473)
App time (%) = 0.000642883 (31.6018)
Other time (%) = 0.000142495 (7.00454)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
170 77794 0 0 0 2286
180 80320 0 0 0.00723 2186
Loop time of 0.00725418 on 4 procs
170 78382 0 86 0 2424
180 81046 0 90 0.00266 2450
Loop time of 0.00266286 on 4 procs
Solve time (%) = 0.000241041 (3.32279)
Solve time (%) = 7.05732e-05 (2.65028)
Update time (%) = 0 (0)
Comm time (%) = 0.00100464 (13.8491)
Outpt time (%) = 0.00413877 (57.0535)
App time (%) = 0.00144053 (19.8579)
Other time (%) = 0.000429213 (5.91677)
Comm time (%) = 0.000638214 (23.9672)
Outpt time (%) = 0.00102986 (38.6749)
App time (%) = 0.000760398 (28.5557)
Other time (%) = 0.000163817 (6.15191)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
180 80320 0 0 0 2186
190 82621 0 0 0.00686 2204
Loop time of 0.00687295 on 4 procs
180 81046 0 90 0 2450
190 83562 0 94 0.00216 2402
Loop time of 0.0021675 on 4 procs
Solve time (%) = 0.000222385 (3.23565)
Solve time (%) = 6.2358e-05 (2.87696)
Update time (%) = 0 (0)
Comm time (%) = 0.000860512 (12.5203)
Outpt time (%) = 0.00418121 (60.8357)
App time (%) = 0.00126499 (18.4053)
Other time (%) = 0.000343859 (5.00308)
Comm time (%) = 0.000536287 (24.7422)
Outpt time (%) = 0.000802317 (37.0158)
App time (%) = 0.000649124 (29.9481)
Other time (%) = 0.000117412 (5.41694)
run 10Setting up run ...
Time Naccept Nreject Nsweeps CPU Energy
190 82621 0 0 0 2204
200 84907 0 0 0.00681 2276
Loop time of 0.0068413 on 4 procs
190 83562 0 94 0 2402
200 86036 0 98 0.0021 2306
Loop time of 0.00210625 on 4 procs
Solve time (%) = 0.000233412 (3.4118)
Solve time (%) = 5.94018e-05 (2.82026)
Update time (%) = 0 (0)
Comm time (%) = 0.000758171 (11.0823)
Outpt time (%) = 0.00421125 (61.5562)
App time (%) = 0.00125164 (18.2953)
Other time (%) = 0.000386834 (5.65439)
Comm time (%) = 0.000492842 (23.399)
Outpt time (%) = 0.000817012 (38.7899)
App time (%) = 0.000597335 (28.3601)
Other time (%) = 0.00013966 (6.63072)

4
examples/COUPLE/lammps_spparks/spkpath.h
View File

@ -1 +1,3 @@
#define SPKPATH /home/sjplimp/spparks
// path to your SPPARKS home directory
#define SPKPATH /home/sjplimp/spparks/git

0
examples/COUPLE/library/Makefile.g++ → examples/COUPLE/library/Makefile.mpi
View File

2
examples/COUPLE/library/README
View File

@ -6,7 +6,7 @@ SPPARKS applications in 2 sister directories.
The library dir has a Makefile (which you may need to edit for your
box). If you type
g++ -f Makefile.g++
make -f Makefile.mpi
you should create libcouple.a, which the other coupled applications
link to.

10
examples/COUPLE/library/error.cpp → examples/COUPLE/library/errorlib.cpp
View File

@ -1,11 +1,11 @@
#include <mpi.h>
#include <cstdio>
#include <cstdlib>
#include "error.h"
#include "errorlib.h"
/* ---------------------------------------------------------------------- */
Error::Error(MPI_Comm caller)
ErrorLib::ErrorLib(MPI_Comm caller)
{
comm = caller;
MPI_Comm_rank(comm,&me);
@ -15,7 +15,7 @@ Error::Error(MPI_Comm caller)
called by all procs
------------------------------------------------------------------------- */
void Error::all(const char *str)
void ErrorLib::all(const char *str)
{
if (me == 0) printf("ERROR: %s\n",str);
MPI_Finalize();
@ -26,7 +26,7 @@ void Error::all(const char *str)
called by one proc
------------------------------------------------------------------------- */
void Error::one(const char *str)
void ErrorLib::one(const char *str)
{
printf("ERROR on proc %d: %s\n",me,str);
MPI_Abort(comm,1);
@ -36,7 +36,7 @@ void Error::one(const char *str)
called by one proc
------------------------------------------------------------------------- */
void Error::warning(const char *str)
void ErrorLib::warning(const char *str)
{
printf("WARNING: %s\n",str);
}

8
examples/COUPLE/library/error.h → examples/COUPLE/library/errorlib.h
View File

@ -1,11 +1,11 @@
#ifndef ERROR_H
#define ERROR_H
#ifndef ERRORLIB_H
#define ERRORLIB_H
#include <mpi.h>
class Error {
class ErrorLib {
public:
Error(MPI_Comm);
ErrorLib(MPI_Comm);
void all(const char *);
void one(const char *);

2
examples/COUPLE/library/files.cpp
View File

@ -29,7 +29,7 @@ void replace(char *file, char *header, int n, char **lines)
/* ---------------------------------------------------------------------- */
char **extract(char *file, char *header, int n, char **lines)
void extract(char *file, char *header, int n, char **lines)
{
FILE *fp = fopen(file,"r");

2
examples/COUPLE/library/files.h
View File

@ -1,5 +1,5 @@
#ifndef FILES_H
#define FILES_H
void replace(char *, char *, int, char **);
char **extract(char *, char *, int, char **);
void extract(char *, char *, int, char **);
#endif

8
examples/COUPLE/library/irregular.cpp
View File

@ -2,8 +2,8 @@
#include <cstdlib>
#include <cstring>
#include "irregular.h"
#include "memory.h"
#include "error.h"
#include "memorylib.h"
#include "errorlib.h"
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
@ -18,8 +18,8 @@ Irregular::Irregular(MPI_Comm caller)
MPI_Comm_rank(comm,&me);
MPI_Comm_size(comm,&nprocs);
memory = new Memory(comm);
error = new Error(comm);
memory = new MemoryLib(comm);
error = new ErrorLib(comm);
init();

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