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Added ":to:" fields to Fortran.rst; edits to :r's for consistency

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Karl Hammond
2022-10-21 12:10:00 -05:00
parent 6bb3ae83fd
commit 3cef658789
1 changed files with 169 additions and 93 deletions
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doc/src/Fortran.rst
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@ -365,6 +365,8 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS.
:o character(len=\*) args(\*) [optional]: arguments as list of strings
:o integer comm [optional]: MPI communicator
:to: :cpp:func:`lammps_open_fortran`
:to: :cpp:func:`lammps_open_no_mpi`
:r lammps: an instance of the :f:type:`lammps` derived type
.. note::
@ -415,6 +417,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:o logical finalize [optional]: shut down the MPI environment of the LAMMPS
library if ``.TRUE.``.
:to: :cpp:func:`lammps_close`
--------
@ -427,6 +430,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:p integer error_type: constant to select which Error class function to call
:p character(len=\*) error_text: error message
:to: :cpp:func:`lammps_error`
--------
@ -436,6 +440,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
and process commands from a file.
:p character(len=\*) filename: name of file with LAMMPS commands
:to: :cpp:func:`lammps_file`
--------
@ -445,6 +450,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
execute a single command.
:p character(len=\*) cmd: single LAMMPS command
:to: :cpp:func:`lammps_command`
--------
@ -453,7 +459,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This method will call :cpp:func:`lammps_commands_list` to have LAMMPS
execute a list of input lines.
:p character(len=\*) cmd(:): list of LAMMPS input lines
:p character(len=\*) cmd [dimension(:)]: list of LAMMPS input lines
:to: :cpp:func:`lammps_commands_list`
--------
@ -463,6 +470,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
execute a block of commands from a string.
:p character(len=\*) str: LAMMPS input in string
:to: :cpp:func:`lammps_commands_string`
--------
@ -471,7 +479,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This function will call :cpp:func:`lammps_get_natoms` and return the number
of atoms in the system.
:r real(c_double): number of atoms
:to: :cpp:func:`lammps_get_natoms`
:r real(c_double) natoms: number of atoms
.. note::
@ -489,7 +498,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type
.. versionadded:: TBD
:p character(len=\*) name: string with the name of the thermo keyword
:r real(c_double): value of the requested thermo property or `0.0_c_double`
:to: :cpp:func:`lammps_get_thermo`
:r value [real(c_double)]: value of the requested thermo property or `0.0_c_double`
--------
@ -515,6 +525,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:o logical boxflag [optional]: variable in which to store boolean denoting
whether the box will change during a simulation
(``.TRUE.`` means box will change)
:to: :cpp:func:`lammps_extract_box`
.. note::
@ -546,6 +557,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:p real(c_double) xy: *x--y* tilt factor
:p real(c_double) yz: *y--z* tilt factor
:p real(c_double) xz: *x--z* tilt factor
:to: :cpp:func:`lammps_reset_box`
--------
@ -558,6 +570,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:p real(c_double) meminfo [dimension(3)]: vector of three doubles in which
to store memory usage data
:to: :cpp:func:`lammps_memory_usage`
--------
@ -568,8 +581,10 @@ Procedures Bound to the :f:type:`lammps` Derived Type
.. versionadded:: TBD
:r integer: Fortran integer equivalent to the MPI communicator LAMMPS is
:to: :cpp:func:`lammps_get_mpi_comm`
:r comm: Fortran integer equivalent to the MPI communicator LAMMPS is
using
:rtype comm: integer
.. note::
@ -607,7 +622,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
.. versionadded:: TBD
:p character(len=\*) keyword: string containing the name of the thermo keyword
:r integer(c_int): value of the queried setting or :math:`-1` if unknown
:to: :cpp:func:`lammps_extract_setting`
:r integer(c_int) setting: value of the queried setting or :math:`-1` if
unknown
--------
@ -687,10 +704,12 @@ Procedures Bound to the :f:type:`lammps` Derived Type
will print the number 5 (the length of the word "metal") twice.
:p character(len=\*) name: string with the name of the property to extract
:r polymorphic: pointer to LAMMPS data. The left-hand side of the assignment
should be either a string (if expecting string data) or a C-compatible
pointer (e.g., ``INTEGER (c_int), POINTER :: nlocal``) to the extracted
property. If expecting vector data, the pointer should have dimension ":".
:to: :cpp:func:`lammps_extract_global`
:r pointer [polymorphic]: pointer to LAMMPS data. The left-hand side of the
assignment should be either a string (if expecting string data) or a
C-compatible pointer (e.g., ``INTEGER (c_int), POINTER :: nlocal``) to the
extracted property. If expecting vector data, the pointer should have
dimension ":".
.. warning::
@ -721,94 +740,96 @@ Procedures Bound to the :f:type:`lammps` Derived Type
data is type-, kind-, and rank-checked at run-time.
:p character(len=\*) name: string with the name of the property to extract
:r polymorphic: pointer to LAMMPS data. The left-hand side of the assignment
should be a C-interoperable pointer of appropriate kind and rank
:to: :cpp:func:`lammps_extract_atom`
:r pointer: pointer to LAMMPS data. The left-hand side of the
assignment should be a C-interoperable pointer of appropriate kind and rank
(e.g., ``INTEGER (c_int), POINTER :: mask(:)``) to the extracted
property. If expecting vector data, the pointer should have dimension ":";
if expecting matrix data, the pointer should have dimension ":,:".
:rtype pointer: polymorphic
.. warning::
.. warning::
Pointers returned by this function are generally not persistent, as
per-atom data may be redistributed, reallocated, and reordered at every
re-neighboring operation. It is advisable to re-bind pointers using
:f:func:`extract_atom` between runs.
Pointers returned by this function are generally not persistent, as
per-atom data may be redistributed, reallocated, and reordered at every
re-neighboring operation. It is advisable to re-bind pointers using
:f:func:`extract_atom` between runs.
.. admonition:: Array index order
.. admonition:: Array index order
Two-dimensional arrays returned from :f:func:`extract_atom` will be
**transposed** from equivalent arrays in C, and they will be indexed
from 1 instead of 0. For example, in C,
Two-dimensional arrays returned from :f:func:`extract_atom` will be
**transposed** from equivalent arrays in C, and they will be indexed
from 1 instead of 0. For example, in C,
.. code-block:: C
.. code-block:: C
void *lmp;
double **x;
/* more code to setup, etc. */
x = lammps_extract_atom(lmp, "x");
printf("%f\n", x[5][1]);
void *lmp;
double **x;
/* more code to setup, etc. */
x = lammps_extract_atom(lmp, "x");
printf("%f\n", x[5][1]);
will print the *y*-coordinate of the sixth atom on this processor.
Conversely,
will print the *y*-coordinate of the sixth atom on this processor.
Conversely,
.. code-block:: Fortran
.. code-block:: Fortran
TYPE(lammps) :: lmp
REAL(c_double), DIMENSION(:,:), POINTER :: x => NULL()
! more code to setup, etc.
x = lmp%extract_atom("x")
print '(f0.6)', x(2,6)
TYPE(lammps) :: lmp
REAL(c_double), DIMENSION(:,:), POINTER :: x => NULL()
! more code to setup, etc.
x = lmp%extract_atom("x")
print '(f0.6)', x(2,6)
will print the *y*-coordinate of the sixth atom on this processor
(note the transposition of the two indices). This is not a choice, but
rather a consequence of the different conventions adopted by the Fortran
and C standards decades ago: in C, the block of data
will print the *y*-coordinate of the sixth atom on this processor
(note the transposition of the two indices). This is not a choice, but
rather a consequence of the different conventions adopted by the Fortran
and C standards decades ago: in C, the block of data
.. parsed-literal::
.. parsed-literal::
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
interpreted as a :math:`4\times4` matrix would be
interpreted as a :math:`4\times4` matrix would be
.. math::
.. math::
\begin{bmatrix}
1 & 2 & 3 & 4 \\
5 & 6 & 7 & 8 \\
9 & 10 & 11 & 12 \\
13 & 14 & 15 & 16
\end{bmatrix},
\begin{bmatrix}
1 & 2 & 3 & 4 \\
5 & 6 & 7 & 8 \\
9 & 10 & 11 & 12 \\
13 & 14 & 15 & 16
\end{bmatrix},
that is, in row-major order. In Fortran, the same block of data is
interpreted in column-major order, namely,
that is, in row-major order. In Fortran, the same block of data is
interpreted in column-major order, namely,
.. math::
.. math::
\begin{bmatrix}
1 & 5 & 9 & 13 \\
2 & 6 & 10 & 14 \\
3 & 7 & 11 & 15 \\
4 & 8 & 12 & 16
\end{bmatrix}.
\begin{bmatrix}
1 & 5 & 9 & 13 \\
2 & 6 & 10 & 14 \\
3 & 7 & 11 & 15 \\
4 & 8 & 12 & 16
\end{bmatrix}.
This difference in interpretation of the same block of data by the two
languages means, in effect, that matrices from C or C++ will be
transposed when interpreted in Fortran.
This difference in interpretation of the same block of data by the two
languages means, in effect, that matrices from C or C++ will be
transposed when interpreted in Fortran.
.. note::
.. note::
If you would like the indices to start at 0 instead of 1 (which follows
typical notation in C and C++, but not Fortran), you can create another
pointer and associate it thus:
If you would like the indices to start at 0 instead of 1 (which follows
typical notation in C and C++, but not Fortran), you can create another
pointer and associate it thus:
.. code-block:: Fortran
.. code-block:: Fortran
REAL(c_double), DIMENSION(:,:), POINTER :: x, x0
x = lmp%extract_atom("x")
x0(0:,0:) => x
REAL(c_double), DIMENSION(:,:), POINTER :: x, x0
x = lmp%extract_atom("x")
x0(0:,0:) => x
The above would cause the dimensions of *x* to be (1:3, 1:nmax)
and those of *x0* to be (0:2, 0:nmax-1).
The above would cause the dimensions of *x* to be (1:3, 1:nmax)
and those of *x0* to be (0:2, 0:nmax-1).
--------
@ -898,11 +919,13 @@ Procedures Bound to the :f:type:`lammps` Derived Type
(global, per-atom, or local)
:p integer(c_int) type: value indicating the type of data to extract
(scalar, vector, or array)
:r polymorphic: pointer to LAMMPS data. The left-hand side of the assignment
:to: :cpp:func:`lammps_extract_compute`
:r pointer: pointer to LAMMPS data. The left-hand side of the assignment
should be a C-compatible pointer (e.g., ``REAL (c_double), POINTER :: x``)
to the extracted property. If expecting vector data, the pointer should
have dimension ":"; if expecting array (matrix) data, the pointer should
have dimension ":,:".
:rtype pointer: polymorphic
.. note::
@ -1091,7 +1114,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type
(scalar, vector, or array)
:p integer(c_int) nrow: row index (used only for global vectors and arrays)
:p integer(c_int) ncol: column index (only used for global arrays)
:r polymorphic: LAMMPS data (for global data) or a pointer to LAMMPS data
:to: :cpp:func:`lammps_extract_fix`
:r data: LAMMPS data (for global data) or a pointer to LAMMPS data
(for per-atom or local data). The left-hand side of the assignment should
be of type ``REAL(c_double)`` and have appropriate rank (i.e.,
``DIMENSION(:)`` if expecting per-atom or local vector data and
@ -1099,6 +1123,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
local or per-atom data, it should have the ``POINTER`` attribute, but
if expecting global data, it should be an ordinary (non-``POINTER``)
variable.
:rtype data: polymorphic
.. admonition:: Array index order
@ -1155,7 +1180,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:p character(len=\*) name: variable name to evaluate
:o character(len=\*) group [optional]: group for which to extract per-atom
data (if absent, use "all")
:r polymorphic: scalar of type ``REAL(c_double)`` (for *equal*-style
:to: :cpp:func:`lammps_extract_variable`
:r data: scalar of type ``REAL(c_double)`` (for *equal*-style
variables and others that are *equal*-compatible), vector of type
``REAL(c_double), DIMENSION(:), ALLOCATABLE`` for *atom*- or *vector*-style
variables, or ``CHARACTER(LEN=*)`` for *string*-style and compatible
@ -1164,6 +1190,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
called; see note at :f:func:`extract_global` regarding allocatable strings.
Allocatable arrays (for *atom*- and *vector*-style data) will be
reallocated on assignment.
:rtype data: polymorphic
.. note::
@ -1204,6 +1231,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1
(i.e., ``DIMENSION(:)``). If this array is already allocated, it will be
reallocated to fit the length of the incoming data.
:to: :cpp:func:`lammps_gather_atoms`
.. note::
@ -1251,6 +1279,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1
(i.e., ``DIMENSION(:)``). If this array is already allocated, it will be
reallocated to fit the length of the incoming data.
:to: :cpp:func:`lammps_gather_atoms_concat`
--------
@ -1286,6 +1315,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
the data. Array *must* have the ``ALLOCATABLE`` attribute and be of rank 1
(i.e., ``DIMENSION(:)``). If this array is already allocated, it will be
reallocated to fit the length of the incoming data.
:to: :cpp:func:`lammps_gather_atoms_subset`
--------
@ -1314,6 +1344,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
(e.g., for *x* or *f*). The array *data* must be rank 1 (i.e.,
``DIMENSION(:)``) and be of type ``INTEGER(c_int)`` (e.g., for *mask* or
*type*) or of type ``REAL(c_double)`` (e.g., for *x* or *charge* or *f*).
:to: :cpp:func:`lammps_scatter_atoms`
--------
@ -1345,6 +1376,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
times its length (for *x*, *f*, etc.); the array must be rank 1
and be of type ``INTEGER(c_int)`` (e.g., for *mask* or *type*) or of type
``REAL(c_double)`` (e.g., for *charge*, *x*, or *f*).
:to: :cpp:func:`lammps_scatter_atoms_subset`
--------
@ -1375,6 +1407,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:o logical bexpand: if ``.TRUE.``, atoms outside of shrink-wrap boundaries
will be created, not dropped, and the box dimensions will be extended.
Default is ``.FALSE.``
:to: :cpp:func:`lammps_create_atoms`
.. note::
@ -1403,7 +1436,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This method returns the numeric LAMMPS version like
:cpp:func:`lammps_version` does.
:r integer: LAMMPS version
:to: :cpp:func:`lammps_version`
:r version: LAMMPS version
:rtype version: integer
--------
@ -1418,6 +1453,10 @@ Procedures Bound to the :f:type:`lammps` Derived Type
so as not to overflow this buffer. The string is typically a few hundred
bytes long.
:p character(len=\*) buffer: string that will house the information.
:to: :cpp:func:`lammps_get_os_info`
--------
.. f:function:: config_has_mpi_support()
@ -1427,8 +1466,10 @@ Procedures Bound to the :f:type:`lammps` Derived Type
.. versionadded:: TBD
:r logical: ``.FALSE.`` when compiled with STUBS, ``.TRUE.`` if complied
with MPI.
:to: :cpp:func:`lammps_config_has_mpi_support`
:r has_mpi: ``.FALSE.`` when compiled with STUBS, ``.TRUE.`` if
complied with MPI.
:rtype has_mpi: logical
--------
@ -1446,7 +1487,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
It does **not** check whether ``gzip`` or any other supported compression
programs themselves are installed and usable.
:r logical:
:to: :cpp:func:`lammps_config_has_gzip_support`
:r has_gzip:
:rtype has_gzip: logical
--------
@ -1463,7 +1506,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
<https://en.wikipedia.org/wiki/Portable_Network_Graphics>`_ is available
in the current LAMMPS library.
:r logical:
:to: :cpp:func:`lammps_config_has_png_support`
:r has_png:
:rtype has_png: logical
--------
@ -1479,7 +1524,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This function checks whether support for the `JPEG image file format
<https://jpeg.org/jpeg/>`_ is available in the current LAMMPS library.
:r logical:
:to: :cpp:func:`lammps_config_has_jpeg_support`
:r has_jpeg:
:rtype has_jpeg: logical
--------
@ -1497,7 +1544,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:ref:`enabled at compile time <graphics>`.
It does **not** check whether the ``ffmpeg`` itself is installed and usable.
:r logical:
:to: :cpp:func:`lammps_config_has_ffmpeg_support`
:r has_ffmpeg:
:rtype has_ffmpeg: logical
--------
@ -1521,7 +1570,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
exceptions are disabled and an error happens during a call to
LAMMPS or the Fortran API, the application will terminate.
:r logical:
:to: :cpp:func:`lammps_config_has_exceptions`
:r has_exceptions:
:rtype has_exceptions: logical
--------
@ -1534,7 +1585,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This function checks whether the LAMMPS library in use includes the specific
:doc:`LAMMPS package <Packages>` provided as argument.
:r logical:
:to: :cpp:func:`lammps_config_has_package`
:r has_package:
:rtype has_package: logical
--------
@ -1548,7 +1601,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type
included in the LAMMPS library in use. It directly calls the C library
function :cpp:func:`lammps_config_package_count`.
:r integer(c_int): number of packages installed
:to: :cpp:func:`lammps_config_package_count`
:r integer(c_int) npackages: number of packages installed
--------
@ -1567,6 +1621,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:p integer(c_int) idx: index of the package in the list of included packages
:math:`(0 \le idx < \text{package count})`
:p character(len=\*) buffer: string to hold the name of the package
:to: :cpp:func:`lammps_config_package_name`
--------
@ -1586,6 +1641,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type
(i.e., ``DIMENSION(:)``) with allocatable length.
:o integer length [optional]: length of each string in the list.
Default: 31.
:to: :cpp:func:`lammps_config_package_count`
:to: :cpp:func:`lammps_config_package_name`
--------
@ -1607,8 +1664,10 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:p character(len=\*) category: string with the name of the setting
:p character(len=\*) setting: string with the name of the specific
setting
:r logical: ``.TRUE.`` if the combination of package, category, and setting
is available, otherwise ``.FALSE.``.
:to: :cpp:func:`lammps_config_accelerator`
:r available: ``.TRUE.`` if the combination of package, category,
and setting is available, otherwise ``.FALSE.``.
:rtype available: logical
--------
@ -1626,7 +1685,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
be obtained by calling the
:f:subr:`get_gpu_device_info` subroutine.
:r logical: ``.TRUE.`` if a viable device is available, ``.FALSE.`` if not.
:to: :cpp:func:`lammps_has_gpu_device`
:r available: ``.TRUE.`` if a viable device is available, ``.FALSE.`` if not.
:rtype available: logical
--------
@ -1648,6 +1709,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
kilobytes long if multiple devices are present.
:p character(len=\*) buffer: string into which to copy the information.
:to: :cpp:func:`lammps_get_gpu_device_info`
--------
@ -1664,7 +1726,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:p character(len=\*) category: category of the style
:p character(len=\*) name: name of the style
:r logical: ``.TRUE.`` if included, ``.FALSE.`` if not.
:to: :cpp:func:`lammps_has_style`
:r has_style: ``.TRUE.`` if included, ``.FALSE.`` if not.
:rtype has_style: logical
--------
@ -1679,7 +1743,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:cpp:func:`lammps_has_style` for a list of valid categories.
:p character(len=\*) category: category of styles to count
:r integer(c_int): number of styles in *category*
:to: :cpp:func:`lammps_style_count`
:r integer(c_int) count: number of styles in *category*
--------
@ -1702,6 +1767,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
styles :math:`(1 \leq idx \leq \text{style count})`
:p character(len\*) buffer: string buffer to copy the name of the style
into
:to: :cpp:func:`lammps_style_name`
--------
@ -1724,9 +1790,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:p integer(c_int) ix: image flag in :math:`x`-direction
:p integer(c_int) iy: image flag in :math:`y`-direction
:p integer(c_int) iz: image flag in :math:`z`-direction
:r integer(kind=\*): encoded image flag. \*The ``KIND`` parameter is
``c_int`` unless LAMMPS was built with ``-DLAMMPS_BIGBIG``, in which case
it is ``c_int64_t``.
:r integer(kind=\*) imageint: encoded image flag. \*The ``KIND`` parameter
is ``c_int`` unless LAMMPS was built with ``-DLAMMPS_BIGBIG``, in which
case it is ``c_int64_t``.
.. note::
@ -1750,13 +1816,15 @@ Procedures Bound to the :f:type:`lammps` Derived Type
--------
.. f:function:: decode_image_flags(image, flags)
.. f:subroutine:: decode_image_flags(image, flags)
This function does the reverse operation of :f:func:`encode_image_flags`:
it takes the image flag and performs the bit-shift and bit-masking
operations to decode it and stores the resulting three integers into the
array *flags*.
.. versionadded:: TBD
:p integer(kind=\*) image: encoded image flag. \*The ``KIND`` paremeter is
either ``c_int`` or, if LAMMPS was compiled with ``-DLAMMPS_BIGBIG``,
``c_int64_t``. Kind compatibility is checked at run-time.
@ -1773,6 +1841,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type
.. versionadded:: TBD
:to: :cpp:func:`lammps_flush_buffers`
--------
.. f:function:: is_running()
@ -1784,6 +1854,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This function can be used from signal handlers or multi-threaded
applications to determine if the LAMMPS instance is currently active.
:to: :cpp:func:`lammps_is_running`
:r logical: ``.FALSE.`` if idle or ``.TRUE.`` if active
--------
@ -1797,6 +1868,8 @@ Procedures Bound to the :f:type:`lammps` Derived Type
This function can be used from signal handlers or multi-threaded
applications to cleanly terminate an ongoing run.
:to: :cpp:func:`lammps_force_timeout`
--------
.. f:function:: has_error()
@ -1816,7 +1889,9 @@ Procedures Bound to the :f:type:`lammps` Derived Type
function :cpp:func:`lammps_config_has_exceptions` to check if this is
the case.
:r logical: ``.TRUE.`` if there is an error.
:to: :cpp:func:`lammps_has_error`
:r has_error: ``.TRUE.`` if there is an error.
:rtype has_error: logical
--------
@ -1847,3 +1922,4 @@ Procedures Bound to the :f:type:`lammps` Derived Type
:p character(len=\*) buffer: string buffer to copy the error message into
:o integer(c_int) status [optional]: 1 when all ranks had the error,
2 on a single-rank error.
:to: :cpp:func:`lammps_get_last_error_message`