ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge branch 'prepare-clang-format' of github.com:akohlmey/lammps into prepare-clang-format

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-05-14 15:25:05 -04:00
parent aa6c6169a8 242949100a
commit 9483db9581
61 changed files with 231 additions and 205 deletions
Download Patch File Download Diff File Expand all files Collapse all files

73
doc/src/Modify_contribute.rst
View File

@ -10,15 +10,15 @@ Tutorial <Howto_github>` for a demonstration on how to do that. An
alternative is to contact the LAMMPS developers or the indicated
developer of a package or feature directly and send in your contribution
via e-mail, but that can add a significant delay on getting your
contribution included, depending on how busy the developer is you
contact, how complex a task it would be to integrate that code, and how
contribution included, depending on how busy the respective developer
is, how complex a task it would be to integrate that code, and how
many - if any - changes are required before the code can be included.
For any larger modifications or programming project, you are encouraged
to contact the LAMMPS developers ahead of time, in order to discuss
implementation strategies and coding guidelines, that will make it
easier to integrate your contribution and result in less work for
everybody involved. You are also encouraged to search through the list
to contact the LAMMPS developers ahead of time in order to discuss
implementation strategies and coding guidelines. That will make it
easier to integrate your contribution and results in less work for
everybody involved. You are also encouraged to search through the list
of `open issues on GitHub <https://github.com/lammps/lammps/issues>`_
and submit a new issue for a planned feature, so you would not duplicate
the work of others (and possibly get scooped by them) or have your work
@ -34,18 +34,19 @@ installing, or using LAMMPS. Please contact the `lammps-users mailing
list <https://lammps.sandia.gov/mail.html>`_ for those purposes instead.
How quickly your contribution will be integrated depends largely on how
much effort it will cause to integrate and test it, how much it requires
changes to the core codebase, and of how much interest it is to the
larger LAMMPS community. Please see below for a checklist of typical
requirements. Once you have prepared everything, see the :doc:`LAMMPS GitHub
Tutorial <Howto_github>` page for instructions on
how to submit your changes or new files through a GitHub pull
request. If you prefer to submit patches or full files, you should first
make certain, that your code works correctly with the latest patch-level
version of LAMMPS and contains all bug fixes from it. Then create a
gzipped tar file of all changed or added files or a corresponding patch
file using 'diff -u' or 'diff -c' and compress it with gzip. Please only
use gzip compression, as this works well on all platforms.
much effort it will cause to integrate and test it, how many and what
kind of changes it requires to the core codebase, and of how much
interest it is to the larger LAMMPS community. Please see below for a
checklist of typical requirements. Once you have prepared everything,
see the :doc:`LAMMPS GitHub Tutorial <Howto_github>` page for
instructions on how to submit your changes or new files through a GitHub
pull request. If you prefer to submit patches or full files, you should
first make certain, that your code works correctly with the latest
patch-level version of LAMMPS and contains all bug fixes from it. Then
create a gzipped tar file of all changed or added files or a
corresponding patch file using 'diff -u' or 'diff -c' and compress it
with gzip. Please only use gzip compression, as this works well and is
available on all platforms.
If the new features/files are broadly useful we may add them as core
files to LAMMPS or as part of a :doc:`standard package <Packages_standard>`. Else we will add them as a
@ -57,9 +58,12 @@ added to the LAMMPS distribution. All the standard and user packages
are listed and described on the :doc:`Packages details <Packages_details>` doc page.
Note that by providing us files to release, you are agreeing to make
them open-source, i.e. we can release them under the terms of the GPL,
used as a license for the rest of LAMMPS. See the :doc:`LAMMPS license
<Intro_opensource>` doc page for details.
them open-source, i.e. we can release them under the terms of the GPL
(version 2), used as a license for the rest of LAMMPS. And as part of
a LGPL (version 2.1) distribution that we make available to developers
on request only and with files that are authorized for that kind of
distribution removed (e.g. interface to FFTW). See the
:doc:`LAMMPS license <Intro_opensource>` doc page for details.
With user packages and files, all we are really providing (aside from
the fame and fortune that accompanies having your name in the source
@ -112,7 +116,7 @@ packages in the src directory for examples. If you are uncertain, please ask.
your contribution(s) to be added to main LAMMPS code or one of its
standard packages, it needs to be written in a style compatible with
other LAMMPS source files. This means: 2-character indentation per
level, **no tabs**\ , no lines over 80 characters. I/O is done via
level, **no tabs**\ , no lines over 100 characters. I/O is done via
the C-style stdio library (mixing of stdio and iostreams is generally
discouraged), class header files should not import any system headers
outside of <cstdio>, STL containers should be avoided in headers,
@ -131,6 +135,31 @@ packages in the src directory for examples. If you are uncertain, please ask.
LAMMPS source files, including the use of the error class for error
and warning messages.
* To simplify reformatting contributed code in a way that is compatible
with the LAMMPS formatting styles, you can use clang-format (version 8
or later). The LAMMPS distribution includes a suitable ``.clang-format``
file which will be applied if you run ``clang-format -i some_file.cpp``
on your files inside the LAMMPS src tree. Please only 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 the line must be terminated with a semi-colon (;).
Example:
.. code-block:: c++
#ifdef COMMAND_CLASS
// clang-format off
CommandStyle(run,Run);
// clang-format on
#else
#ifndef LMP_RUN_H
[...]
You may also use ``// clang-format on/off`` throughout your file
to protect sections of the file from being reformatted.
* If you want your contribution to be added as a user-contributed
feature, and it's a single file (actually a \*.cpp and \*.h file) it can
rapidly be added to the USER-MISC directory. Send us the one-line

8
src/KOKKOS/nbin_kokkos.h
View File

@ -12,15 +12,15 @@
------------------------------------------------------------------------- */
#ifdef NBIN_CLASS
// clang-format off
NBinStyle(kk/host,
NBinKokkos<LMPHostType>,
NB_STANDARD | NB_KOKKOS_HOST)
NB_STANDARD | NB_KOKKOS_HOST);
NBinStyle(kk/device,
NBinKokkos<LMPDeviceType>,
NB_STANDARD | NB_KOKKOS_DEVICE)
NB_STANDARD | NB_KOKKOS_DEVICE);
// clang-format on
#else
#ifndef LMP_NBIN_KOKKOS_H

8
src/KOKKOS/nbin_ssa_kokkos.h
View File

@ -12,15 +12,15 @@
------------------------------------------------------------------------- */
#ifdef NBIN_CLASS
// clang-format off
NBinStyle(ssa/kk/host,
NBinSSAKokkos<LMPHostType>,
NB_STANDARD | NB_SSA | NB_KOKKOS_HOST)
NB_STANDARD | NB_SSA | NB_KOKKOS_HOST);
NBinStyle(ssa/kk/device,
NBinSSAKokkos<LMPDeviceType>,
NB_STANDARD | NB_SSA | NB_KOKKOS_DEVICE)
NB_STANDARD | NB_SSA | NB_KOKKOS_DEVICE);
// clang-format on
#else
#ifndef LMP_NBIN_SSA_KOKKOS_H

6
src/USER-DPD/nbin_ssa.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NBIN_CLASS
// clang-format off
NBinStyle(ssa,
NBinSSA,
NB_STANDARD | NB_SSA)
NB_STANDARD | NB_SSA);
// clang-format on
#else
#ifndef LMP_NBIN_SSA_H

6
src/USER-DPD/nstencil_half_bin_2d_ssa.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(half/bin/2d/ssa,
NStencilHalfBin2dSSA,
NS_HALF | NS_BIN | NS_2D | NS_SSA | NS_ORTHO | NS_GHOST)
NS_HALF | NS_BIN | NS_2D | NS_SSA | NS_ORTHO | NS_GHOST);
// clang-format on
#else
#ifndef LMP_NSTENCIL_HALF_BIN_2D_SSA_H

6
src/USER-DPD/nstencil_half_bin_3d_ssa.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(half/bin/3d/ssa,
NStencilHalfBin3dSSA,
NS_HALF | NS_BIN | NS_3D | NS_SSA | NS_ORTHO | NS_GHOST)
NS_HALF | NS_BIN | NS_3D | NS_SSA | NS_ORTHO | NS_GHOST);
// clang-format on
#else
#ifndef LMP_NSTENCIL_HALF_BIN_3D_SSA_H

6
src/USER-INTEL/nbin_intel.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NBIN_CLASS
// clang-format off
NBinStyle(intel,
NBinIntel,
NB_STANDARD | NB_INTEL)
NB_STANDARD | NB_INTEL);
// clang-format on
#else
#ifndef LMP_NBIN_INTEL_H

6
src/USER-OMP/npair_full_multi_old_omp.h
View File

@ -12,12 +12,12 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(full/multi/old/omp,
NPairFullMultiOldOmp,
NP_FULL | NP_MULTI_OLD | NP_OMP |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
// clang-format on
#else
#ifndef LMP_NPAIR_FULL_MULTI_OLD_OMP_H

6
src/USER-OMP/npair_half_multi_old_newtoff_omp.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(half/multi/old/newtoff/omp,
NPairHalfMultiOldNewtoffOmp,
NP_HALF | NP_MULTI_OLD | NP_NEWTOFF | NP_OMP | NP_ORTHO | NP_TRI)
NP_HALF | NP_MULTI_OLD | NP_NEWTOFF | NP_OMP | NP_ORTHO | NP_TRI);
// clang-format on
#else
#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTOFF_OMP_H

6
src/USER-OMP/npair_half_multi_old_newton_omp.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(half/multi/old/newton/omp,
NPairHalfMultiOldNewtonOmp,
NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_OMP | NP_ORTHO)
NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_OMP | NP_ORTHO);
// clang-format on
#else
#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTON_OMP_H

6
src/USER-OMP/npair_half_multi_old_newton_tri_omp.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(half/multi/old/newton/tri/omp,
NPairHalfMultiOldNewtonTriOmp,
NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_TRI | NP_OMP)
NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_TRI | NP_OMP);
// clang-format on
#else
#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTON_TRI_OMP_H

6
src/USER-OMP/npair_half_size_multi_newtoff_omp.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(half/size/multi/newtoff/omp,
NPairHalfSizeMultiNewtoffOmp,
NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTOFF | NP_OMP | NP_ORTHO | NP_TRI)
NP_HALF | NP_SIZE | NP_MULTI | NP_NEWTOFF | NP_OMP | NP_ORTHO | NP_TRI);
// clang-format on
#else
#ifndef LMP_NPAIR_HALF_SIZE_MULTI_NEWTOFF_OMP_H

6
src/USER-OMP/npair_half_size_multi_old_newtoff_omp.h
View File

@ -12,12 +12,12 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(half/size/multi/old/newtoff/omp,
NPairHalfSizeMultiOldNewtoffOmp,
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTOFF | NP_OMP |
NP_ORTHO | NP_TRI)
NP_ORTHO | NP_TRI);
// clang-format on
#else
#ifndef LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTOFF_OMP_H

6
src/USER-OMP/npair_half_size_multi_old_newton_omp.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(half/size/multi/old/newton/omp,
NPairHalfSizeMultiOldNewtonOmp,
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTON | NP_OMP | NP_ORTHO)
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTON | NP_OMP | NP_ORTHO);
// clang-format on
#else
#ifndef LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTON_OMP_H

6
src/USER-OMP/npair_half_size_multi_old_newton_tri_omp.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(half/size/multi/old/newton/tri/omp,
NPairHalfSizeMultiOldNewtonTriOmp,
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTON | NP_TRI | NP_OMP)
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTON | NP_TRI | NP_OMP);
// clang-format on
#else
#ifndef LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTON_TRI_OMP_H

7
src/USER-OMP/npair_halffull_newtoff_omp.h
View File

@ -12,16 +12,17 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(halffull/newtoff/omp,
NPairHalffullNewtoffOmp,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI |NP_OMP)
NP_ORTHO | NP_TRI |NP_OMP);
NPairStyle(halffull/newtoff/skip/omp,
NPairHalffullNewtoffOmp,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_SKIP | NP_OMP)
NP_ORTHO | NP_TRI | NP_SKIP | NP_OMP);
// clang-format on
#else
#ifndef LMP_NPAIR_HALFFULL_NEWTOFF_OMP_H

8
src/USER-OMP/npair_halffull_newton_omp.h
View File

@ -12,17 +12,17 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(halffull/newton/omp,
NPairHalffullNewtonOmp,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_ORTHO | NP_TRI| NP_OMP)
NP_ORTHO | NP_TRI| NP_OMP);
NPairStyle(halffull/newton/skip/omp,
NPairHalffullNewtonOmp,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_ORTHO | NP_TRI | NP_SKIP | NP_OMP)
NP_ORTHO | NP_TRI | NP_SKIP | NP_OMP);
// clang-format on
#else
#ifndef LMP_NPAIR_HALFFULL_NEWTON_OMP_H

16
src/USER-OMP/npair_skip_omp.h
View File

@ -15,42 +15,42 @@
// just forward the requests to the corresponding non-omp versions.
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(skip/omp,
NPairSkip,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP)
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP);
NPairStyle(skip/half/respa/omp,
NPairSkipRespa,
NP_SKIP | NP_RESPA | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP)
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP);
NPairStyle(skip/half/size/omp,
NPairSkipSize,
NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP)
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP);
NPairStyle(skip/size/off2on/omp,
NPairSkipSizeOff2on,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP)
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP);
NPairStyle(skip/size/off2on/oneside/omp,
NPairSkipSizeOff2onOneside,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI | NP_OMP)
NP_ORTHO | NP_TRI | NP_OMP);
NPairStyle(skip/ghost/omp,
NPairSkip,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP | NP_GHOST)
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_OMP | NP_GHOST);
// clang-format off
#endif
/* ERROR/WARNING messages:

3
src/compute_deprecated.h
View File

@ -12,9 +12,8 @@
------------------------------------------------------------------------- */
#ifdef COMPUTE_CLASS
// list all deprecated and removed compute styles here
// clang-format off
// list all deprecated and removed compute styles here
ComputeStyle(DEPRECATED,ComputeDeprecated);
// clang-format on
#else

3
src/dump_deprecated.h
View File

@ -12,9 +12,8 @@
------------------------------------------------------------------------- */
#ifdef DUMP_CLASS
// list all deprecated and removed dump styles here
// clang-format off
// list all deprecated and removed dump styles here
DumpStyle(DEPRECATED,DumpDeprecated);
// clang-format on
#else

3
src/fix_deprecated.h
View File

@ -12,9 +12,8 @@
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
// list all deprecated and removed fix styles here
// clang-format off
// list all deprecated and removed fix styles here
FixStyle(DEPRECATED,FixDeprecated);
FixStyle(ave/spatial,FixDeprecated);
FixStyle(ave/spatial/sphere,FixDeprecated);

6
src/nbin_multi.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NBIN_CLASS
// clang-format off
NBinStyle(multi,
NBinMulti,
NB_MULTI)
NB_MULTI);
// clang-format on
#else
#ifndef LMP_NBIN_MULTI_H

6
src/nbin_standard.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NBIN_CLASS
// clang-format off
NBinStyle(standard,
NBinStandard,
NB_STANDARD)
NB_STANDARD);
// clang-format on
#else
#ifndef LMP_NBIN_STANDARD_H

6
src/npair_full_multi_old.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(full/multi/old,
NPairFullMultiOld,
NP_FULL | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
NP_FULL | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
// clang-format on
#else
#ifndef LMP_NPAIR_FULL_MULTI_OLD_H

6
src/npair_half_multi_old_newtoff.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(half/multi/old/newtoff,
NPairHalfMultiOldNewtoff,
NP_HALF | NP_MULTI_OLD | NP_NEWTOFF | NP_ORTHO | NP_TRI)
NP_HALF | NP_MULTI_OLD | NP_NEWTOFF | NP_ORTHO | NP_TRI);
// clang-format on
#else
#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTOFF_H

6
src/npair_half_multi_old_newton.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(half/multi/old/newton,
NPairHalfMultiOldNewton,
NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_ORTHO)
NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_ORTHO);
// clang-format on
#else
#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTON_H

6
src/npair_half_multi_old_newton_tri.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(half/multi/old/newton/tri,
NPairHalfMultiOldNewtonTri,
NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_TRI)
NP_HALF | NP_MULTI_OLD | NP_NEWTON | NP_TRI);
// clang-format on
#else
#ifndef LMP_NPAIR_HALF_MULTI_OLD_NEWTON_TRI_H

6
src/npair_half_size_multi_old_newtoff.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(half/size/multi/old/newtoff,
NPairHalfSizeMultiOldNewtoff,
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTOFF | NP_ORTHO | NP_TRI)
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTOFF | NP_ORTHO | NP_TRI);
// clang-format on
#else
#ifndef LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTOFF_H

6
src/npair_half_size_multi_old_newton.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(half/size/multi/old/newton,
NPairHalfSizeMultiOldNewton,
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTON | NP_ORTHO)
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTON | NP_ORTHO);
// clang-format on
#else
#ifndef LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTON_H

6
src/npair_half_size_multi_old_newton_tri.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(half/size/multi/old/newton/tri,
NPairHalfSizeMultiOldNewtonTri,
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTON | NP_TRI)
NP_HALF | NP_SIZE | NP_MULTI_OLD | NP_NEWTON | NP_TRI);
// clang-format on
#else
#ifndef LMP_NPAIR_HALF_SIZE_MULTI_OLD_NEWTON_TRI_H

12
src/npair_halffull_newtoff.h
View File

@ -12,27 +12,27 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(halffull/newtoff,
NPairHalffullNewtoff,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI)
NP_ORTHO | NP_TRI);
NPairStyle(halffull/newtoff/skip,
NPairHalffullNewtoff,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_SKIP)
NP_ORTHO | NP_TRI | NP_SKIP);
NPairStyle(halffull/newtoff/ghost,
NPairHalffullNewtoff,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_GHOST)
NP_ORTHO | NP_TRI | NP_GHOST);
NPairStyle(halffull/newtoff/skip/ghost,
NPairHalffullNewtoff,
NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST)
NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST);
// clang-format on
#else
#ifndef LMP_NPAIR_HALFFULL_NEWTOFF_H

8
src/npair_halffull_newton.h
View File

@ -12,17 +12,17 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(halffull/newton,
NPairHalffullNewton,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_ORTHO | NP_TRI)
NP_ORTHO | NP_TRI);
NPairStyle(halffull/newton/skip,
NPairHalffullNewton,
NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_ORTHO | NP_TRI | NP_SKIP)
NP_ORTHO | NP_TRI | NP_SKIP);
// clang-format on
#else
#ifndef LMP_NPAIR_HALFFULL_NEWTON_H

8
src/npair_skip.h
View File

@ -12,19 +12,19 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(skip,
NPairSkip,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
NPairStyle(skip/ghost,
NPairSkip,
NP_SKIP | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST)
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI | NP_GHOST);
// clang-format on
#else
#ifndef LMP_NPAIR_SKIP_H

6
src/npair_skip_respa.h
View File

@ -12,13 +12,13 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(skip/half/respa,
NPairSkipRespa,
NP_SKIP | NP_RESPA | NP_HALF | NP_FULL |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
// clang-format on
#else
#ifndef LMP_NPAIR_SKIP_RESPA_H

6
src/npair_skip_size.h
View File

@ -12,12 +12,12 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(skip/half/size,
NPairSkipSize,
NP_SKIP | NP_SIZE | NP_HALF | NP_FULL | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
// clang-format on
#else
#ifndef LMP_NPAIR_SKIP_SIZE_H

6
src/npair_skip_size_off2on.h
View File

@ -12,13 +12,13 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(skip/size/off2on,
NPairSkipSizeOff2on,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_HALF |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI)
NP_NEWTON | NP_NEWTOFF | NP_ORTHO | NP_TRI);
// clang-format on
#else
#ifndef LMP_NPAIR_SKIP_SIZE_OFF2ON_H

6
src/npair_skip_size_off2on_oneside.h
View File

@ -12,13 +12,13 @@
------------------------------------------------------------------------- */
#ifdef NPAIR_CLASS
// clang-format off
NPairStyle(skip/size/off2on/oneside,
NPairSkipSizeOff2onOneside,
NP_SKIP | NP_SIZE | NP_OFF2ON | NP_ONESIDE | NP_HALF |
NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_NEWTON | NP_NEWTOFF |
NP_ORTHO | NP_TRI)
NP_ORTHO | NP_TRI);
// clang-format on
#else
#ifndef LMP_NPAIR_SKIP_SIZE_OFF2ON_ONESIDE_H

6
src/nstencil_full_bin_2d.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(full/bin/2d,
NStencilFullBin2d,
NS_FULL | NS_BIN | NS_2D | NS_ORTHO | NS_TRI)
NS_FULL | NS_BIN | NS_2D | NS_ORTHO | NS_TRI);
// clang-format on
#else
#ifndef LMP_NSTENCIL_FULL_BIN_2D_H

6
src/nstencil_full_bin_3d.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(full/bin/3d,
NStencilFullBin3d,
NS_FULL | NS_BIN | NS_3D | NS_ORTHO | NS_TRI)
NS_FULL | NS_BIN | NS_3D | NS_ORTHO | NS_TRI);
// clang-format on
#else
#ifndef LMP_NSTENCIL_FULL_BIN_3D_H

6
src/nstencil_full_ghost_bin_2d.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(full/ghost/bin/2d,
NStencilFullGhostBin2d,
NS_FULL | NS_GHOST | NS_BIN | NS_2D | NS_ORTHO | NS_TRI)
NS_FULL | NS_GHOST | NS_BIN | NS_2D | NS_ORTHO | NS_TRI);
// clang-format on
#else
#ifndef LMP_NSTENCIL_FULL_GHOST_BIN_2D_H

6
src/nstencil_full_ghost_bin_3d.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(full/ghost/bin/3d,
NStencilFullGhostBin3d,
NS_FULL | NS_GHOST | NS_BIN | NS_3D | NS_ORTHO | NS_TRI)
NS_FULL | NS_GHOST | NS_BIN | NS_3D | NS_ORTHO | NS_TRI);
// clang-format on
#else
#ifndef LMP_NSTENCIL_FULL_GHOST_BIN_3D_H

6
src/nstencil_full_multi_2d.h
View File

@ -12,10 +12,10 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(full/multi/2d,
NStencilFullMulti2d, NS_FULL | NS_MULTI | NS_2D | NS_ORTHO | NS_TRI)
NStencilFullMulti2d, NS_FULL | NS_MULTI | NS_2D | NS_ORTHO | NS_TRI);
// clang-format on
#else
#ifndef LMP_NSTENCIL_FULL_MULTI_2D_H

6
src/nstencil_full_multi_3d.h
View File

@ -12,10 +12,10 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(full/multi/3d,
NStencilFullMulti3d, NS_FULL | NS_MULTI | NS_3D | NS_ORTHO | NS_TRI)
NStencilFullMulti3d, NS_FULL | NS_MULTI | NS_3D | NS_ORTHO | NS_TRI);
// clang-format on
#else
#ifndef LMP_NSTENCIL_FULL_MULTI_3D_H

6
src/nstencil_full_multi_old_2d.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(full/multi/old/2d,
NStencilFullMultiOld2d,
NS_FULL | NS_MULTI_OLD | NS_2D | NS_ORTHO | NS_TRI)
NS_FULL | NS_MULTI_OLD | NS_2D | NS_ORTHO | NS_TRI);
// clang-format on
#else
#ifndef LMP_NSTENCIL_FULL_MULTI_OLD_2D_H

6
src/nstencil_full_multi_old_3d.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(full/multi/old/3d,
NStencilFullMultiOld3d,
NS_FULL | NS_MULTI_OLD | NS_3D | NS_ORTHO | NS_TRI)
NS_FULL | NS_MULTI_OLD | NS_3D | NS_ORTHO | NS_TRI);
// clang-format on
#else
#ifndef LMP_NSTENCIL_FULL_MULTI_OLD_3D_H

6
src/nstencil_half_bin_2d.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(half/bin/2d,
NStencilHalfBin2d,
NS_HALF | NS_BIN | NS_2D | NS_ORTHO)
NS_HALF | NS_BIN | NS_2D | NS_ORTHO);
// clang-format on
#else
#ifndef LMP_NSTENCIL_HALF_BIN_2D_H

6
src/nstencil_half_bin_2d_tri.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(half/bin/2d/tri,
NStencilHalfBin2dTri,
NS_HALF | NS_BIN | NS_2D | NS_TRI)
NS_HALF | NS_BIN | NS_2D | NS_TRI);
// clang-format on
#else
#ifndef LMP_NSTENCIL_HALF_BIN_2D_TRI_H

6
src/nstencil_half_bin_3d.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(half/bin/3d,
NStencilHalfBin3d,
NS_HALF | NS_BIN | NS_3D | NS_ORTHO)
NS_HALF | NS_BIN | NS_3D | NS_ORTHO);
// clang-format on
#else
#ifndef LMP_NSTENCIL_HALF_BIN_3D_H

6
src/nstencil_half_bin_3d_tri.h
View File

@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(half/bin/3d/tri,
NStencilHalfBin3dTri,
NS_HALF | NS_BIN | NS_3D | NS_TRI)
NS_HALF | NS_BIN | NS_3D | NS_TRI);
// clang-format on
#else
#ifndef LMP_NSTENCIL_HALF_BIN_3D_TRI_H

6
src/nstencil_half_multi_2d.h
View File

@ -12,10 +12,10 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(half/multi/2d,
NStencilHalfMulti2d, NS_HALF | NS_MULTI | NS_2D | NS_ORTHO)
NStencilHalfMulti2d, NS_HALF | NS_MULTI | NS_2D | NS_ORTHO);
// clang-format on
#else
#ifndef LMP_NSTENCIL_HALF_MULTI_2D_H

6
src/nstencil_half_multi_2d_tri.h
View File

@ -12,10 +12,10 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(half/multi/2d/tri,
NStencilHalfMulti2dTri, NS_HALF | NS_MULTI | NS_2D | NS_TRI)
NStencilHalfMulti2dTri, NS_HALF | NS_MULTI | NS_2D | NS_TRI);
// clang-format on
#else
#ifndef LMP_NSTENCIL_HALF_MULTI_2D_TRI_H

6
src/nstencil_half_multi_3d.h
View File

@ -12,10 +12,10 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(half/multi/3d,
NStencilHalfMulti3d, NS_HALF | NS_MULTI | NS_3D | NS_ORTHO)
NStencilHalfMulti3d, NS_HALF | NS_MULTI | NS_3D | NS_ORTHO);
// clang-format on
#else
#ifndef LMP_NSTENCIL_HALF_MULTI_3D_H

6
src/nstencil_half_multi_3d_tri.h
View File

@ -12,10 +12,10 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(half/multi/3d/tri,
NStencilHalfMulti3dTri, NS_HALF | NS_MULTI | NS_3D | NS_TRI)
NStencilHalfMulti3dTri, NS_HALF | NS_MULTI | NS_3D | NS_TRI);
// clang-format on
#else
#ifndef LMP_NSTENCIL_HALF_MULTI_3D_TRI_H

6
src/nstencil_half_multi_old_2d.h
View File

@ -12,10 +12,10 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(half/multi/old/2d,
NStencilHalfMultiOld2d, NS_HALF | NS_MULTI_OLD | NS_2D | NS_ORTHO)
NStencilHalfMultiOld2d, NS_HALF | NS_MULTI_OLD | NS_2D | NS_ORTHO);
// clang-format on
#else
#ifndef LMP_NSTENCIL_HALF_MULTI_OLD_2D_H

6
src/nstencil_half_multi_old_2d_tri.h
View File

@ -12,10 +12,10 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(half/multi/old/2d/tri,
NStencilHalfMultiOld2dTri, NS_HALF | NS_MULTI_OLD | NS_2D | NS_TRI)
NStencilHalfMultiOld2dTri, NS_HALF | NS_MULTI_OLD | NS_2D | NS_TRI);
// clang-format on
#else
#ifndef LMP_NSTENCIL_HALF_MULTI_OLD_2D_TRI_H

6
src/nstencil_half_multi_old_3d.h
View File

@ -12,10 +12,10 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(half/multi_old/3d,
NStencilHalfMultiOld3d, NS_HALF | NS_MULTI_OLD | NS_3D | NS_ORTHO)
NStencilHalfMultiOld3d, NS_HALF | NS_MULTI_OLD | NS_3D | NS_ORTHO);
// clang-format on
#else
#ifndef LMP_NSTENCIL_HALF_MULTI_OLD_3D_H

6
src/nstencil_half_multi_old_3d_tri.h
View File

@ -12,10 +12,10 @@
------------------------------------------------------------------------- */
#ifdef NSTENCIL_CLASS
// clang-format off
NStencilStyle(half/multi/old/3d/tri,
NStencilHalfMultiOld3dTri, NS_HALF | NS_MULTI_OLD | NS_3D | NS_TRI)
NStencilHalfMultiOld3dTri, NS_HALF | NS_MULTI_OLD | NS_3D | NS_TRI);
// clang-format on
#else
#ifndef LMP_NSTENCIL_HALF_MULTI_OLD_3D_TRI_H

3
src/region_deprecated.h
View File

@ -12,9 +12,8 @@
------------------------------------------------------------------------- */
#ifdef REGION_CLASS
// list all deprecated and removed region styles here
// clang-format off
// list all deprecated and removed region styles here
RegionStyle(DEPRECATED,RegionDeprecated);
// clang-format on
#else

2
unittest/force-styles/tests/manybody-pair-tersoff.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:20 2021
epsilon: 1e-11
epsilon: 2e-11
prerequisites: ! |
pair tersoff
pre_commands: ! |

2
unittest/force-styles/tests/mol-pair-buck.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:40 2021
epsilon: 6e-14
epsilon: 1.5e-13
prerequisites: ! |
atom full
pair buck

2
unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:40 2021
epsilon: 5e-14
epsilon: 2e-13
prerequisites: ! |
atom full
pair buck/coul/cut