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

move versionadded tags to the top, replace some missed TBD with version info

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-06-08 13:11:19 -04:00
parent 3f6032e80d
commit b093f1aac1
3 changed files with 125 additions and 118 deletions
Download Patch File Download Diff File Expand all files Collapse all files

71
python/lammps/core.py
View File

@ -506,9 +506,9 @@ class lammps(object):
def error(self, error_type, error_text): def error(self, error_type, error_text):
"""Forward error to the LAMMPS Error class. """Forward error to the LAMMPS Error class.
This is a wrapper around the :cpp:func:`lammps_error` function of the C-library interface. .. versionadded:: 3Nov2022
.. versionadded:: TBD This is a wrapper around the :cpp:func:`lammps_error` function of the C-library interface.
:param error_type: :param error_type:
:type error_type: int :type error_type: int
@ -1343,6 +1343,8 @@ class lammps(object):
def gather_bonds(self): def gather_bonds(self):
"""Retrieve global list of bonds """Retrieve global list of bonds
.. versionadded:: 28Jul2021
This is a wrapper around the :cpp:func:`lammps_gather_bonds` This is a wrapper around the :cpp:func:`lammps_gather_bonds`
function of the C-library interface. function of the C-library interface.
@ -1350,8 +1352,6 @@ class lammps(object):
flat list of ctypes integer values with the bond type, bond atom1, flat list of ctypes integer values with the bond type, bond atom1,
bond atom2 for each bond. bond atom2 for each bond.
.. versionadded:: 28Jul2021
:return: a tuple with the number of bonds and a list of c_int or c_long :return: a tuple with the number of bonds and a list of c_int or c_long
:rtype: (int, 3*nbonds*c_tagint) :rtype: (int, 3*nbonds*c_tagint)
""" """
@ -1366,6 +1366,8 @@ class lammps(object):
def gather_angles(self): def gather_angles(self):
"""Retrieve global list of angles """Retrieve global list of angles
.. versionadded:: 8Feb2023
This is a wrapper around the :cpp:func:`lammps_gather_angles` This is a wrapper around the :cpp:func:`lammps_gather_angles`
function of the C-library interface. function of the C-library interface.
@ -1373,8 +1375,6 @@ class lammps(object):
flat list of ctypes integer values with the angle type, angle atom1, flat list of ctypes integer values with the angle type, angle atom1,
angle atom2, angle atom3 for each angle. angle atom2, angle atom3 for each angle.
.. versionadded:: TBD
:return: a tuple with the number of angles and a list of c_int or c_long :return: a tuple with the number of angles and a list of c_int or c_long
:rtype: (int, 4*nangles*c_tagint) :rtype: (int, 4*nangles*c_tagint)
""" """
@ -1389,6 +1389,8 @@ class lammps(object):
def gather_dihedrals(self): def gather_dihedrals(self):
"""Retrieve global list of dihedrals """Retrieve global list of dihedrals
.. versionadded:: 8Feb2023
This is a wrapper around the :cpp:func:`lammps_gather_dihedrals` This is a wrapper around the :cpp:func:`lammps_gather_dihedrals`
function of the C-library interface. function of the C-library interface.
@ -1396,8 +1398,6 @@ class lammps(object):
flat list of ctypes integer values with the dihedral type, dihedral atom1, flat list of ctypes integer values with the dihedral type, dihedral atom1,
dihedral atom2, dihedral atom3, dihedral atom4 for each dihedral. dihedral atom2, dihedral atom3, dihedral atom4 for each dihedral.
.. versionadded:: TBD
:return: a tuple with the number of dihedrals and a list of c_int or c_long :return: a tuple with the number of dihedrals and a list of c_int or c_long
:rtype: (int, 5*ndihedrals*c_tagint) :rtype: (int, 5*ndihedrals*c_tagint)
""" """
@ -1412,6 +1412,8 @@ class lammps(object):
def gather_impropers(self): def gather_impropers(self):
"""Retrieve global list of impropers """Retrieve global list of impropers
.. versionadded:: 8Feb2023
This is a wrapper around the :cpp:func:`lammps_gather_impropers` This is a wrapper around the :cpp:func:`lammps_gather_impropers`
function of the C-library interface. function of the C-library interface.
@ -1419,8 +1421,6 @@ class lammps(object):
flat list of ctypes integer values with the improper type, improper atom1, flat list of ctypes integer values with the improper type, improper atom1,
improper atom2, improper atom3, improper atom4 for each improper. improper atom2, improper atom3, improper atom4 for each improper.
.. versionadded:: TBD
:return: a tuple with the number of impropers and a list of c_int or c_long :return: a tuple with the number of impropers and a list of c_int or c_long
:rtype: (int, 5*nimpropers*c_tagint) :rtype: (int, 5*nimpropers*c_tagint)
""" """
@ -1659,13 +1659,13 @@ class lammps(object):
def is_running(self): def is_running(self):
""" Report whether being called from a function during a run or a minimization """ Report whether being called from a function during a run or a minimization
.. versionadded:: 9Oct2020
Various LAMMPS commands must not be called during an ongoing Various LAMMPS commands must not be called during an ongoing
run or minimization. This property allows to check for that. run or minimization. This property allows to check for that.
This is a wrapper around the :cpp:func:`lammps_is_running` This is a wrapper around the :cpp:func:`lammps_is_running`
function of the library interface. function of the library interface.
.. versionadded:: 9Oct2020
:return: True when called during a run otherwise false :return: True when called during a run otherwise false
:rtype: bool :rtype: bool
""" """
@ -1676,12 +1676,13 @@ class lammps(object):
def force_timeout(self): def force_timeout(self):
""" Trigger an immediate timeout, i.e. a "soft stop" of a run. """ Trigger an immediate timeout, i.e. a "soft stop" of a run.
.. versionadded:: 9Oct2020
This function allows to cleanly stop an ongoing run or minimization This function allows to cleanly stop an ongoing run or minimization
at the next loop iteration. at the next loop iteration.
This is a wrapper around the :cpp:func:`lammps_force_timeout` This is a wrapper around the :cpp:func:`lammps_force_timeout`
function of the library interface. function of the library interface.
.. versionadded:: 9Oct2020
""" """
self.lib.lammps_force_timeout(self.lmp) self.lib.lammps_force_timeout(self.lmp)
@ -1764,11 +1765,11 @@ class lammps(object):
def has_package(self, name): def has_package(self, name):
""" Report if the named package has been enabled in the LAMMPS shared library. """ Report if the named package has been enabled in the LAMMPS shared library.
.. versionadded:: 3Nov2022
This is a wrapper around the :cpp:func:`lammps_config_has_package` This is a wrapper around the :cpp:func:`lammps_config_has_package`
function of the library interface. function of the library interface.
.. versionadded:: TBD
:param name: name of the package :param name: name of the package
:type name: string :type name: string
@ -1908,11 +1909,11 @@ class lammps(object):
def has_id(self, category, name): def has_id(self, category, name):
"""Returns whether a given ID name is available in a given category """Returns whether a given ID name is available in a given category
.. versionadded:: 9Oct2020
This is a wrapper around the function :cpp:func:`lammps_has_id` This is a wrapper around the function :cpp:func:`lammps_has_id`
of the library interface. of the library interface.
.. versionadded:: 9Oct2020
:param category: name of category :param category: name of category
:type category: string :type category: string
:param name: name of the ID :param name: name of the ID
@ -1928,11 +1929,11 @@ class lammps(object):
def available_ids(self, category): def available_ids(self, category):
"""Returns a list of IDs available for a given category """Returns a list of IDs available for a given category
.. versionadded:: 9Oct2020
This is a wrapper around the functions :cpp:func:`lammps_id_count()` This is a wrapper around the functions :cpp:func:`lammps_id_count()`
and :cpp:func:`lammps_id_name()` of the library interface. and :cpp:func:`lammps_id_name()` of the library interface.
.. versionadded:: 9Oct2020
:param category: name of category :param category: name of category
:type category: string :type category: string
@ -1955,11 +1956,11 @@ class lammps(object):
def available_plugins(self, category): def available_plugins(self, category):
"""Returns a list of plugins available for a given category """Returns a list of plugins available for a given category
.. versionadded:: 10Mar2021
This is a wrapper around the functions :cpp:func:`lammps_plugin_count()` This is a wrapper around the functions :cpp:func:`lammps_plugin_count()`
and :cpp:func:`lammps_plugin_name()` of the library interface. and :cpp:func:`lammps_plugin_name()` of the library interface.
.. versionadded:: 10Mar2021
:return: list of style/name pairs of loaded plugins :return: list of style/name pairs of loaded plugins
:rtype: list :rtype: list
""" """
@ -2024,11 +2025,11 @@ class lammps(object):
def fix_external_get_force(self, fix_id): def fix_external_get_force(self, fix_id):
"""Get access to the array with per-atom forces of a fix external instance with a given fix ID. """Get access to the array with per-atom forces of a fix external instance with a given fix ID.
.. versionadded:: 28Jul2021
This is a wrapper around the :cpp:func:`lammps_fix_external_get_force` function This is a wrapper around the :cpp:func:`lammps_fix_external_get_force` function
of the C-library interface. of the C-library interface.
.. versionadded:: 28Jul2021
:param fix_id: Fix-ID of a fix external instance :param fix_id: Fix-ID of a fix external instance
:type: string :type: string
:return: requested data :return: requested data
@ -2043,11 +2044,11 @@ class lammps(object):
def fix_external_set_energy_global(self, fix_id, eng): def fix_external_set_energy_global(self, fix_id, eng):
"""Set the global energy contribution for a fix external instance with the given ID. """Set the global energy contribution for a fix external instance with the given ID.
.. versionadded:: 28Jul2021
This is a wrapper around the :cpp:func:`lammps_fix_external_set_energy_global` function This is a wrapper around the :cpp:func:`lammps_fix_external_set_energy_global` function
of the C-library interface. of the C-library interface.
.. versionadded:: 28Jul2021
:param fix_id: Fix-ID of a fix external instance :param fix_id: Fix-ID of a fix external instance
:type: string :type: string
:param eng: potential energy value to be added by fix external :param eng: potential energy value to be added by fix external
@ -2062,11 +2063,11 @@ class lammps(object):
def fix_external_set_virial_global(self, fix_id, virial): def fix_external_set_virial_global(self, fix_id, virial):
"""Set the global virial contribution for a fix external instance with the given ID. """Set the global virial contribution for a fix external instance with the given ID.
.. versionadded:: 28Jul2021
This is a wrapper around the :cpp:func:`lammps_fix_external_set_virial_global` function This is a wrapper around the :cpp:func:`lammps_fix_external_set_virial_global` function
of the C-library interface. of the C-library interface.
.. versionadded:: 28Jul2021
:param fix_id: Fix-ID of a fix external instance :param fix_id: Fix-ID of a fix external instance
:type: string :type: string
:param eng: list of 6 floating point numbers with the virial to be added by fix external :param eng: list of 6 floating point numbers with the virial to be added by fix external
@ -2082,11 +2083,11 @@ class lammps(object):
def fix_external_set_energy_peratom(self, fix_id, eatom): def fix_external_set_energy_peratom(self, fix_id, eatom):
"""Set the per-atom energy contribution for a fix external instance with the given ID. """Set the per-atom energy contribution for a fix external instance with the given ID.
.. versionadded:: 28Jul2021
This is a wrapper around the :cpp:func:`lammps_fix_external_set_energy_peratom` function This is a wrapper around the :cpp:func:`lammps_fix_external_set_energy_peratom` function
of the C-library interface. of the C-library interface.
.. versionadded:: 28Jul2021
:param fix_id: Fix-ID of a fix external instance :param fix_id: Fix-ID of a fix external instance
:type: string :type: string
:param eatom: list of potential energy values for local atoms to be added by fix external :param eatom: list of potential energy values for local atoms to be added by fix external
@ -2105,11 +2106,11 @@ class lammps(object):
def fix_external_set_virial_peratom(self, fix_id, vatom): def fix_external_set_virial_peratom(self, fix_id, vatom):
"""Set the per-atom virial contribution for a fix external instance with the given ID. """Set the per-atom virial contribution for a fix external instance with the given ID.
.. versionadded:: 28Jul2021
This is a wrapper around the :cpp:func:`lammps_fix_external_set_virial_peratom` function This is a wrapper around the :cpp:func:`lammps_fix_external_set_virial_peratom` function
of the C-library interface. of the C-library interface.
.. versionadded:: 28Jul2021
:param fix_id: Fix-ID of a fix external instance :param fix_id: Fix-ID of a fix external instance
:type: string :type: string
:param vatom: list of natoms lists with 6 floating point numbers to be added by fix external :param vatom: list of natoms lists with 6 floating point numbers to be added by fix external
@ -2137,11 +2138,11 @@ class lammps(object):
def fix_external_set_vector_length(self, fix_id, length): def fix_external_set_vector_length(self, fix_id, length):
"""Set the vector length for a global vector stored with fix external for analysis """Set the vector length for a global vector stored with fix external for analysis
.. versionadded:: 28Jul2021
This is a wrapper around the :cpp:func:`lammps_fix_external_set_vector_length` function This is a wrapper around the :cpp:func:`lammps_fix_external_set_vector_length` function
of the C-library interface. of the C-library interface.
.. versionadded:: 28Jul2021
:param fix_id: Fix-ID of a fix external instance :param fix_id: Fix-ID of a fix external instance
:type: string :type: string
:param length: length of the global vector :param length: length of the global vector
@ -2155,11 +2156,11 @@ class lammps(object):
def fix_external_set_vector(self, fix_id, idx, val): def fix_external_set_vector(self, fix_id, idx, val):
"""Store a global vector value for a fix external instance with the given ID. """Store a global vector value for a fix external instance with the given ID.
.. versionadded:: 28Jul2021
This is a wrapper around the :cpp:func:`lammps_fix_external_set_vector` function This is a wrapper around the :cpp:func:`lammps_fix_external_set_vector` function
of the C-library interface. of the C-library interface.
.. versionadded:: 28Jul2021
:param fix_id: Fix-ID of a fix external instance :param fix_id: Fix-ID of a fix external instance
:type: string :type: string
:param idx: 1-based index of the value in the global vector :param idx: 1-based index of the value in the global vector

28
python/lammps/numpy_wrapper.py
View File

@ -262,12 +262,12 @@ class numpy_wrapper:
def gather_bonds(self): def gather_bonds(self):
"""Retrieve global list of bonds as NumPy array """Retrieve global list of bonds as NumPy array
.. versionadded:: 28Jul2021
This is a wrapper around :py:meth:`lammps.gather_bonds() <lammps.lammps.gather_bonds()>` This is a wrapper around :py:meth:`lammps.gather_bonds() <lammps.lammps.gather_bonds()>`
It behaves the same as the original method, but returns a NumPy array instead It behaves the same as the original method, but returns a NumPy array instead
of a ``ctypes`` list. of a ``ctypes`` list.
.. versionadded:: 28Jul2021
:return: the requested data as a 2d-integer numpy array :return: the requested data as a 2d-integer numpy array
:rtype: numpy.array(nbonds,3) :rtype: numpy.array(nbonds,3)
""" """
@ -280,12 +280,12 @@ class numpy_wrapper:
def gather_angles(self): def gather_angles(self):
""" Retrieve global list of angles as NumPy array """ Retrieve global list of angles as NumPy array
.. versionadded:: 8Feb2023
This is a wrapper around :py:meth:`lammps.gather_angles() <lammps.lammps.gather_angles()>` This is a wrapper around :py:meth:`lammps.gather_angles() <lammps.lammps.gather_angles()>`
It behaves the same as the original method, but returns a NumPy array instead It behaves the same as the original method, but returns a NumPy array instead
of a ``ctypes`` list. of a ``ctypes`` list.
.. versionadded:: TBD
:return: the requested data as a 2d-integer numpy array :return: the requested data as a 2d-integer numpy array
:rtype: numpy.array(nangles,4) :rtype: numpy.array(nangles,4)
""" """
@ -298,12 +298,12 @@ class numpy_wrapper:
def gather_dihedrals(self): def gather_dihedrals(self):
""" Retrieve global list of dihedrals as NumPy array """ Retrieve global list of dihedrals as NumPy array
.. versionadded:: 8Feb2023
This is a wrapper around :py:meth:`lammps.gather_dihedrals() <lammps.lammps.gather_dihedrals()>` This is a wrapper around :py:meth:`lammps.gather_dihedrals() <lammps.lammps.gather_dihedrals()>`
It behaves the same as the original method, but returns a NumPy array instead It behaves the same as the original method, but returns a NumPy array instead
of a ``ctypes`` list. of a ``ctypes`` list.
.. versionadded:: TBD
:return: the requested data as a 2d-integer numpy array :return: the requested data as a 2d-integer numpy array
:rtype: numpy.array(ndihedrals,5) :rtype: numpy.array(ndihedrals,5)
""" """
@ -316,12 +316,12 @@ class numpy_wrapper:
def gather_impropers(self): def gather_impropers(self):
""" Retrieve global list of impropers as NumPy array """ Retrieve global list of impropers as NumPy array
.. versionadded:: 8Feb2023
This is a wrapper around :py:meth:`lammps.gather_impropers() <lammps.lammps.gather_impropers()>` This is a wrapper around :py:meth:`lammps.gather_impropers() <lammps.lammps.gather_impropers()>`
It behaves the same as the original method, but returns a NumPy array instead It behaves the same as the original method, but returns a NumPy array instead
of a ``ctypes`` list. of a ``ctypes`` list.
.. versionadded:: TBD
:return: the requested data as a 2d-integer numpy array :return: the requested data as a 2d-integer numpy array
:rtype: numpy.array(nimpropers,5) :rtype: numpy.array(nimpropers,5)
""" """
@ -334,13 +334,13 @@ class numpy_wrapper:
def fix_external_get_force(self, fix_id): def fix_external_get_force(self, fix_id):
"""Get access to the array with per-atom forces of a fix external instance with a given fix ID. """Get access to the array with per-atom forces of a fix external instance with a given fix ID.
.. versionchanged:: 28Jul2021
This function is a wrapper around the This function is a wrapper around the
:py:meth:`lammps.fix_external_get_force() <lammps.lammps.fix_external_get_force()>` :py:meth:`lammps.fix_external_get_force() <lammps.lammps.fix_external_get_force()>`
method. It behaves the same as the original method, but returns a NumPy array instead method. It behaves the same as the original method, but returns a NumPy array instead
of a ``ctypes`` pointer. of a ``ctypes`` pointer.
.. versionchanged:: 28Jul2021
:param fix_id: Fix-ID of a fix external instance :param fix_id: Fix-ID of a fix external instance
:type: string :type: string
:return: requested data :return: requested data
@ -356,13 +356,13 @@ class numpy_wrapper:
def fix_external_set_energy_peratom(self, fix_id, eatom): def fix_external_set_energy_peratom(self, fix_id, eatom):
"""Set the per-atom energy contribution for a fix external instance with the given ID. """Set the per-atom energy contribution for a fix external instance with the given ID.
.. versionadded:: 28Jul2021
This function is an alternative to This function is an alternative to
:py:meth:`lammps.fix_external_set_energy_peratom() <lammps.lammps.fix_external_set_energy_peratom()>` :py:meth:`lammps.fix_external_set_energy_peratom() <lammps.lammps.fix_external_set_energy_peratom()>`
method. It behaves the same as the original method, but accepts a NumPy array method. It behaves the same as the original method, but accepts a NumPy array
instead of a list as argument. instead of a list as argument.
.. versionadded:: 28Jul2021
:param fix_id: Fix-ID of a fix external instance :param fix_id: Fix-ID of a fix external instance
:type: string :type: string
:param eatom: per-atom potential energy :param eatom: per-atom potential energy
@ -383,13 +383,13 @@ class numpy_wrapper:
def fix_external_set_virial_peratom(self, fix_id, vatom): def fix_external_set_virial_peratom(self, fix_id, vatom):
"""Set the per-atom virial contribution for a fix external instance with the given ID. """Set the per-atom virial contribution for a fix external instance with the given ID.
.. versionadded:: 28Jul2021
This function is an alternative to This function is an alternative to
:py:meth:`lammps.fix_external_set_virial_peratom() <lammps.lammps.fix_external_set_virial_peratom()>` :py:meth:`lammps.fix_external_set_virial_peratom() <lammps.lammps.fix_external_set_virial_peratom()>`
method. It behaves the same as the original method, but accepts a NumPy array method. It behaves the same as the original method, but accepts a NumPy array
instead of a list as argument. instead of a list as argument.
.. versionadded:: 28Jul2021
:param fix_id: Fix-ID of a fix external instance :param fix_id: Fix-ID of a fix external instance
:type: string :type: string
:param eatom: per-atom potential energy :param eatom: per-atom potential energy

144
src/library.cpp
View File

@ -247,6 +247,8 @@ void *lammps_open_no_mpi(int argc, char **argv, void **ptr)
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 18Sep2020
This function is a version of :cpp:func:`lammps_open`, that uses an This function is a version of :cpp:func:`lammps_open`, that uses an
integer for the MPI communicator as the MPI Fortran interface does. It integer for the MPI communicator as the MPI Fortran interface does. It
is used in the :f:func:`lammps` constructor of the LAMMPS Fortran is used in the :f:func:`lammps` constructor of the LAMMPS Fortran
@ -257,8 +259,6 @@ communicator with ``MPI_Comm_f2c()`` and then calls
If for some reason the creation or initialization of the LAMMPS instance If for some reason the creation or initialization of the LAMMPS instance
fails a null pointer is returned. fails a null pointer is returned.
.. versionadded:: 18Sep2020
*See also* *See also*
:cpp:func:`lammps_open_fortran`, :cpp:func:`lammps_open_no_mpi` :cpp:func:`lammps_open_fortran`, :cpp:func:`lammps_open_no_mpi`
@ -304,13 +304,13 @@ void lammps_close(void *handle)
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 18Sep2020
The MPI standard requires that any MPI application must call The MPI standard requires that any MPI application must call
``MPI_Init()`` exactly once before performing any other MPI function ``MPI_Init()`` exactly once before performing any other MPI function
calls. This function checks, whether MPI is already initialized and calls. This function checks, whether MPI is already initialized and
calls ``MPI_Init()`` in case it is not. calls ``MPI_Init()`` in case it is not.
.. versionadded:: 18Sep2020
\endverbatim */ \endverbatim */
void lammps_mpi_init() void lammps_mpi_init()
@ -333,6 +333,8 @@ void lammps_mpi_init()
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 18Sep2020
The MPI standard requires that any MPI application calls The MPI standard requires that any MPI application calls
``MPI_Finalize()`` before exiting. Even if a calling program does not ``MPI_Finalize()`` before exiting. Even if a calling program does not
do any MPI calls, MPI is still initialized internally to avoid errors do any MPI calls, MPI is still initialized internally to avoid errors
@ -341,8 +343,6 @@ before exiting the program to wait until all (parallel) tasks are
completed and then MPI is cleanly shut down. After calling this completed and then MPI is cleanly shut down. After calling this
function no more MPI calls may be made. function no more MPI calls may be made.
.. versionadded:: 18Sep2020
*See also* *See also*
:cpp:func:`lammps_kokkos_finalize`, :cpp:func:`lammps_python_finalize` :cpp:func:`lammps_kokkos_finalize`, :cpp:func:`lammps_python_finalize`
\endverbatim */ \endverbatim */
@ -366,6 +366,8 @@ void lammps_mpi_finalize()
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 2Jul2021
The Kokkos library may only be initialized once during the execution of The Kokkos library may only be initialized once during the execution of
a process. This is done automatically the first time Kokkos a process. This is done automatically the first time Kokkos
functionality is used. This requires that the Kokkos environment functionality is used. This requires that the Kokkos environment
@ -373,8 +375,6 @@ must be explicitly shut down after any LAMMPS instance using it is
closed (to release associated resources). closed (to release associated resources).
After calling this function no Kokkos functionality may be used. After calling this function no Kokkos functionality may be used.
.. versionadded:: 2Jul2021
*See also* *See also*
:cpp:func:`lammps_mpi_finalize`, :cpp:func:`lammps_python_finalize` :cpp:func:`lammps_mpi_finalize`, :cpp:func:`lammps_python_finalize`
\endverbatim */ \endverbatim */
@ -390,6 +390,8 @@ void lammps_kokkos_finalize()
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 20Sep2021
This function resets and clears an embedded Python environment This function resets and clears an embedded Python environment
by calling the `Py_Finalize() function by calling the `Py_Finalize() function
<https://docs.python.org/3/c-api/init.html#c.Py_FinalizeEx>`_ <https://docs.python.org/3/c-api/init.html#c.Py_FinalizeEx>`_
@ -409,8 +411,6 @@ after calling Py_Finalize().
This function can be called to explicitly clear the Python This function can be called to explicitly clear the Python
environment in case it is safe to do so. environment in case it is safe to do so.
.. versionadded:: 20Sep2021
*See also* *See also*
:cpp:func:`lammps_mpi_finalize`, :cpp:func:`lammps_kokkos_finalize` :cpp:func:`lammps_mpi_finalize`, :cpp:func:`lammps_kokkos_finalize`
\endverbatim */ \endverbatim */
@ -427,6 +427,8 @@ void lammps_python_finalize()
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 3Nov2022
This function is a wrapper around functions in the ``Error`` to print an This function is a wrapper around functions in the ``Error`` to print an
error message and then stop LAMMPS. error message and then stop LAMMPS.
@ -435,8 +437,6 @@ of constants from :cpp:enum:`_LMP_ERROR_CONST`. If the value does not
match any valid combination of constants a warning is printed and the match any valid combination of constants a warning is printed and the
function returns. function returns.
.. versionadded:: 3Nov2022
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance * \param handle pointer to a previously created LAMMPS instance
@ -979,6 +979,8 @@ void lammps_reset_box(void *handle, double *boxlo, double *boxhi,
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 18Sep2020
This function will retrieve memory usage information for the current This function will retrieve memory usage information for the current
LAMMPS instance or process. The *meminfo* buffer will be filled with LAMMPS instance or process. The *meminfo* buffer will be filled with
3 different numbers (if supported by the operating system). The first 3 different numbers (if supported by the operating system). The first
@ -991,8 +993,6 @@ third number is the maximum amount of RAM (not swap) used by the process
so far. If any of the two latter parameters is not supported by the operating so far. If any of the two latter parameters is not supported by the operating
system it will be set to zero. system it will be set to zero.
.. versionadded:: 18Sep2020
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance * \param handle pointer to a previously created LAMMPS instance
@ -1012,6 +1012,8 @@ void lammps_memory_usage(void *handle, double *meminfo)
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 18Sep2020
This will take the LAMMPS "world" communicator and convert it to an This will take the LAMMPS "world" communicator and convert it to an
integer using ``MPI_Comm_c2f()``, so it is equivalent to the integer using ``MPI_Comm_c2f()``, so it is equivalent to the
corresponding MPI communicator in Fortran. This way it can be safely corresponding MPI communicator in Fortran. This way it can be safely
@ -1020,8 +1022,6 @@ to the C language representation use ``MPI_Comm_f2c()``.
If LAMMPS was compiled with MPI_STUBS, this function returns -1. If LAMMPS was compiled with MPI_STUBS, this function returns -1.
.. versionadded:: 18Sep2020
*See also* *See also*
:cpp:func:`lammps_open_fortran` :cpp:func:`lammps_open_fortran`
@ -1284,13 +1284,13 @@ int lammps_extract_setting(void *handle, const char *keyword)
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 18Sep2020
This function returns an integer that encodes the data type of the global This function returns an integer that encodes the data type of the global
property with the specified name. See :cpp:enum:`_LMP_DATATYPE_CONST` for valid property with the specified name. See :cpp:enum:`_LMP_DATATYPE_CONST` for valid
values. Callers of :cpp:func:`lammps_extract_global` can use this information values. Callers of :cpp:func:`lammps_extract_global` can use this information
to then decide how to cast the ``void *`` pointer and access the data. to then decide how to cast the ``void *`` pointer and access the data.
.. versionadded:: 18Sep2020
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance (unused) * \param handle pointer to a previously created LAMMPS instance (unused)
@ -1773,13 +1773,13 @@ void *lammps_extract_global(void *handle, const char *name)
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 18Sep2020
This function returns an integer that encodes the data type of the per-atom This function returns an integer that encodes the data type of the per-atom
property with the specified name. See :cpp:enum:`_LMP_DATATYPE_CONST` for valid property with the specified name. See :cpp:enum:`_LMP_DATATYPE_CONST` for valid
values. Callers of :cpp:func:`lammps_extract_atom` can use this information values. Callers of :cpp:func:`lammps_extract_atom` can use this information
to then decide how to cast the ``void *`` pointer and access the data. to then decide how to cast the ``void *`` pointer and access the data.
.. versionadded:: 18Sep2020
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance * \param handle pointer to a previously created LAMMPS instance
@ -2308,13 +2308,13 @@ void *lammps_extract_variable(void *handle, const char *name, const char *group)
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 3Nov2022
This function returns an integer that encodes the data type of the variable This function returns an integer that encodes the data type of the variable
with the specified name. See :cpp:enum:`_LMP_VAR_CONST` for valid values. with the specified name. See :cpp:enum:`_LMP_VAR_CONST` for valid values.
Callers of :cpp:func:`lammps_extract_variable` can use this information to Callers of :cpp:func:`lammps_extract_variable` can use this information to
decide how to cast the ``void *`` pointer and access the data. decide how to cast the ``void *`` pointer and access the data.
.. versionadded:: 3Nov2022
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance * \param handle pointer to a previously created LAMMPS instance
@ -3166,6 +3166,8 @@ void lammps_scatter_atoms_subset(void *handle, const char *name, int type,
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 28Jul2021
This function copies the list of all bonds into a buffer provided by This function copies the list of all bonds into a buffer provided by
the calling code. The buffer will be filled with bond type, bond atom 1, the calling code. The buffer will be filled with bond type, bond atom 1,
bond atom 2 for each bond. Thus the buffer has to be allocated to the bond atom 2 for each bond. Thus the buffer has to be allocated to the
@ -3180,8 +3182,6 @@ When running in parallel, the data buffer must be allocated on **all**
MPI ranks and will be filled with the information for **all** bonds MPI ranks and will be filled with the information for **all** bonds
in the system. in the system.
.. versionadded:: 28Jul2021
Below is a brief C code demonstrating accessing this collected bond information. Below is a brief C code demonstrating accessing this collected bond information.
.. code-block:: c .. code-block:: c
@ -3277,6 +3277,8 @@ void lammps_gather_bonds(void *handle, void *data)
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 8Feb2023
This function copies the list of all angles into a buffer provided by This function copies the list of all angles into a buffer provided by
the calling code. The buffer will be filled with angle type, angle atom 1, the calling code. The buffer will be filled with angle type, angle atom 1,
angle atom 2, angle atom 3 for each angle. Thus the buffer has to be allocated to the angle atom 2, angle atom 3 for each angle. Thus the buffer has to be allocated to the
@ -3291,8 +3293,6 @@ When running in parallel, the data buffer must be allocated on **all**
MPI ranks and will be filled with the information for **all** angles MPI ranks and will be filled with the information for **all** angles
in the system. in the system.
.. versionadded:: 8Feb2023
Below is a brief C code demonstrating accessing this collected angle information. Below is a brief C code demonstrating accessing this collected angle information.
.. code-block:: c .. code-block:: c
@ -3388,6 +3388,8 @@ void lammps_gather_angles(void *handle, void *data)
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 8Feb2023
This function copies the list of all dihedrals into a buffer provided by This function copies the list of all dihedrals into a buffer provided by
the calling code. The buffer will be filled with dihedral type, dihedral atom 1, the calling code. The buffer will be filled with dihedral type, dihedral atom 1,
dihedral atom 2, dihedral atom 3, dihedral atom 4 for each dihedral. dihedral atom 2, dihedral atom 3, dihedral atom 4 for each dihedral.
@ -3403,8 +3405,6 @@ When running in parallel, the data buffer must be allocated on **all**
MPI ranks and will be filled with the information for **all** dihedrals MPI ranks and will be filled with the information for **all** dihedrals
in the system. in the system.
.. versionadded:: 8Feb2023
Below is a brief C code demonstrating accessing this collected dihedral information. Below is a brief C code demonstrating accessing this collected dihedral information.
.. code-block:: c .. code-block:: c
@ -3500,6 +3500,8 @@ void lammps_gather_dihedrals(void *handle, void *data)
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 8Feb2023
This function copies the list of all impropers into a buffer provided by This function copies the list of all impropers into a buffer provided by
the calling code. The buffer will be filled with improper type, improper atom 1, the calling code. The buffer will be filled with improper type, improper atom 1,
improper atom 2, improper atom 3, improper atom 4 for each improper. improper atom 2, improper atom 3, improper atom 4 for each improper.
@ -3515,8 +3517,6 @@ When running in parallel, the data buffer must be allocated on **all**
MPI ranks and will be filled with the information for **all** impropers MPI ranks and will be filled with the information for **all** impropers
in the system. in the system.
.. versionadded:: 8Feb2023
Below is a brief C code demonstrating accessing this collected improper information. Below is a brief C code demonstrating accessing this collected improper information.
.. code-block:: c .. code-block:: c
@ -5310,6 +5310,8 @@ int lammps_version(void *handle)
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 9Oct2020
The :cpp:func:`lammps_get_os_info` function can be used to retrieve The :cpp:func:`lammps_get_os_info` function can be used to retrieve
detailed information about the hosting operating system and detailed information about the hosting operating system and
compiler/runtime. compiler/runtime.
@ -5318,8 +5320,6 @@ A suitable buffer for a C-style string has to be provided and its length.
The assembled text will be truncated to not overflow this buffer. The The assembled text will be truncated to not overflow this buffer. The
string is typically a few hundred bytes long. string is typically a few hundred bytes long.
.. versionadded:: 9Oct2020
\endverbatim \endverbatim
* *
* \param buffer string buffer to copy the information to * \param buffer string buffer to copy the information to
@ -5548,6 +5548,8 @@ int lammps_config_accelerator(const char *package,
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 14May2021
The :cpp:func:`lammps_has_gpu_device` function checks at runtime if The :cpp:func:`lammps_has_gpu_device` function checks at runtime if
an accelerator device is present that can be used with the an accelerator device is present that can be used with the
:doc:`GPU package <Speed_gpu>`. If at least one suitable device is :doc:`GPU package <Speed_gpu>`. If at least one suitable device is
@ -5557,8 +5559,6 @@ More detailed information about the available device or devices can
be obtained by calling the be obtained by calling the
:cpp:func:`lammps_get_gpu_device_info` function. :cpp:func:`lammps_get_gpu_device_info` function.
.. versionadded:: 14May2021
\endverbatim \endverbatim
* *
* \return 1 if viable device is available, 0 if not. */ * \return 1 if viable device is available, 0 if not. */
@ -5572,6 +5572,8 @@ int lammps_has_gpu_device()
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 14May2021
The :cpp:func:`lammps_get_gpu_device_info` function can be used to retrieve The :cpp:func:`lammps_get_gpu_device_info` function can be used to retrieve
detailed information about any accelerator devices that are viable for use detailed information about any accelerator devices that are viable for use
with the :doc:`GPU package <Speed_gpu>`. It will produce a string that is with the :doc:`GPU package <Speed_gpu>`. It will produce a string that is
@ -5583,8 +5585,6 @@ A suitable buffer for a C-style string has to be provided and its length.
The assembled text will be truncated to not overflow this buffer. This The assembled text will be truncated to not overflow this buffer. This
string can be several kilobytes long, if multiple devices are present. string can be several kilobytes long, if multiple devices are present.
.. versionadded:: 14May2021
\endverbatim \endverbatim
* *
* \param buffer string buffer to copy the information to * \param buffer string buffer to copy the information to
@ -5681,12 +5681,13 @@ int lammps_style_name(void *handle, const char *category, int idx,
/** Check if a specific ID exists in the current LAMMPS instance /** Check if a specific ID exists in the current LAMMPS instance
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 9Oct2020
This function checks if the current LAMMPS instance a *category* ID of This function checks if the current LAMMPS instance a *category* ID of
the given *name* exists. Valid categories are: *compute*\ , *dump*\ , the given *name* exists. Valid categories are: *compute*\ , *dump*\ ,
*fix*\ , *group*\ , *molecule*\ , *region*\ , and *variable*\ . *fix*\ , *group*\ , *molecule*\ , *region*\ , and *variable*\ .
.. versionadded:: 9Oct2020
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance cast to ``void *``. * \param handle pointer to a previously created LAMMPS instance cast to ``void *``.
@ -5720,13 +5721,14 @@ int lammps_has_id(void *handle, const char *category, const char *name) {
/** Count the number of IDs of a category. /** Count the number of IDs of a category.
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 9Oct2020
This function counts how many IDs in the provided *category* This function counts how many IDs in the provided *category*
are defined in the current LAMMPS instance. are defined in the current LAMMPS instance.
Please see :cpp:func:`lammps_has_id` for a list of valid Please see :cpp:func:`lammps_has_id` for a list of valid
categories. categories.
.. versionadded:: 9Oct2020
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance cast to ``void *``. * \param handle pointer to a previously created LAMMPS instance cast to ``void *``.
@ -5758,6 +5760,9 @@ int lammps_id_count(void *handle, const char *category) {
/** Look up the name of an ID by index in the list of IDs of a given category. /** Look up the name of an ID by index in the list of IDs of a given category.
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 9Oct2020
This function copies the name of the *category* ID with the index This function copies the name of the *category* ID with the index
*idx* into the provided C-style string buffer. The length of the buffer *idx* into the provided C-style string buffer. The length of the buffer
must be provided as *buf_size* argument. If the name of the style must be provided as *buf_size* argument. If the name of the style
@ -5765,8 +5770,6 @@ exceeds the length of the buffer, it will be truncated accordingly.
If the index is out of range, the function returns 0 and *buffer* is If the index is out of range, the function returns 0 and *buffer* is
set to an empty string, otherwise 1. set to an empty string, otherwise 1.
.. versionadded:: 9Oct2020
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance cast to ``void *``. * \param handle pointer to a previously created LAMMPS instance cast to ``void *``.
@ -5829,10 +5832,11 @@ int lammps_id_name(void *handle, const char *category, int idx, char *buffer, in
/** Count the number of loaded plugins /** Count the number of loaded plugins
* *
\verbatim embed:rst \verbatim embed:rst
This function counts how many plugins are currently loaded.
.. versionadded:: 10Mar2021 .. versionadded:: 10Mar2021
This function counts how many plugins are currently loaded.
\endverbatim \endverbatim
* *
* \return number of loaded plugins * \return number of loaded plugins
@ -5851,6 +5855,9 @@ int lammps_plugin_count()
/** Look up the info of a loaded plugin by its index in the list of plugins /** Look up the info of a loaded plugin by its index in the list of plugins
* *
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 10Mar2021
This function copies the name of the *style* plugin with the index This function copies the name of the *style* plugin with the index
*idx* into the provided C-style string buffer. The length of the buffer *idx* into the provided C-style string buffer. The length of the buffer
must be provided as *buf_size* argument. If the name of the style must be provided as *buf_size* argument. If the name of the style
@ -5858,8 +5865,6 @@ exceeds the length of the buffer, it will be truncated accordingly.
If the index is out of range, the function returns 0 and *buffer* is If the index is out of range, the function returns 0 and *buffer* is
set to an empty string, otherwise 1. set to an empty string, otherwise 1.
.. versionadded:: 10Mar2021
\endverbatim \endverbatim
* *
* \param idx index of the plugin in the list all or *style* plugins * \param idx index of the plugin in the list all or *style* plugins
@ -6018,9 +6023,11 @@ void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalF
\verbatim embed:rst \verbatim embed:rst
Fix :doc:`external <fix_external>` allows programs that are running LAMMPS through .. versionadded:: 28Jul2021
its library interface to add or modify certain LAMMPS properties on specific
timesteps, similar to the way other fixes do. Fix :doc:`external <fix_external>` allows programs that are running
LAMMPS through its library interface to add or modify certain LAMMPS
properties on specific timesteps, similar to the way other fixes do.
This function provides access to the per-atom force storage in a fix This function provides access to the per-atom force storage in a fix
external instance with the given fix-ID to be added to the individual external instance with the given fix-ID to be added to the individual
@ -6033,12 +6040,12 @@ data structures can change as well as the order of atom as they migrate
between MPI processes because of the domain decomposition between MPI processes because of the domain decomposition
parallelization, this function should be always called immediately parallelization, this function should be always called immediately
before the forces are going to be set to get an up-to-date pointer. before the forces are going to be set to get an up-to-date pointer.
You can use, for example, :cpp:func:`lammps_extract_setting` to obtain the You can use, for example, :cpp:func:`lammps_extract_setting` to obtain
number of local atoms `nlocal` and then assume the dimensions of the returned the number of local atoms `nlocal` and then assume the dimensions of
force array as ``double force[nlocal][3]``. the returned force array as ``double force[nlocal][3]``.
This is an alternative to the callback mechanism in fix external set up by This is an alternative to the callback mechanism in fix external set up
:cpp:func:`lammps_set_fix_external_callback`. The main difference is by :cpp:func:`lammps_set_fix_external_callback`. The main difference is
that this mechanism can be used when forces are be pre-computed and the that this mechanism can be used when forces are be pre-computed and the
control alternates between LAMMPS and the external code, while the control alternates between LAMMPS and the external code, while the
callback mechanism can call the external code to compute the force when callback mechanism can call the external code to compute the force when
@ -6048,8 +6055,6 @@ Please see the documentation for :doc:`fix external <fix_external>` for
more information about how to use the fix and how to couple it with an more information about how to use the fix and how to couple it with an
external code. external code.
.. versionadded:: 28Jul2021
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance cast to ``void *``. * \param handle pointer to a previously created LAMMPS instance cast to ``void *``.
@ -6080,6 +6085,8 @@ double **lammps_fix_external_get_force(void *handle, const char *id)
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 28Jul2021
This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and
:cpp:func:`lammps_fix_external_get_force` to also set the contribution :cpp:func:`lammps_fix_external_get_force` to also set the contribution
to the global energy from the external code. The value of the *eng* to the global energy from the external code. The value of the *eng*
@ -6096,8 +6103,6 @@ Please see the documentation for :doc:`fix external <fix_external>` for
more information about how to use the fix and how to couple it with an more information about how to use the fix and how to couple it with an
external code. external code.
.. versionadded:: 28Jul2021
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance cast to ``void *``. * \param handle pointer to a previously created LAMMPS instance cast to ``void *``.
@ -6126,6 +6131,8 @@ void lammps_fix_external_set_energy_global(void *handle, const char *id, double
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 28Jul2021
This is a companion function to :cpp:func:`lammps_set_fix_external_callback` This is a companion function to :cpp:func:`lammps_set_fix_external_callback`
and :cpp:func:`lammps_fix_external_get_force` to set the contribution to and :cpp:func:`lammps_fix_external_get_force` to set the contribution to
the global virial from the external code. the global virial from the external code.
@ -6144,8 +6151,6 @@ Please see the documentation for :doc:`fix external <fix_external>` for
more information about how to use the fix and how to couple it with an more information about how to use the fix and how to couple it with an
external code. external code.
.. versionadded:: 28Jul2021
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance cast to ``void *``. * \param handle pointer to a previously created LAMMPS instance cast to ``void *``.
@ -6174,6 +6179,8 @@ void lammps_fix_external_set_virial_global(void *handle, const char *id, double
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 28Jul2021
This is a companion function to :cpp:func:`lammps_set_fix_external_callback` This is a companion function to :cpp:func:`lammps_set_fix_external_callback`
to set the per-atom energy contribution due to the fix from the external code to set the per-atom energy contribution due to the fix from the external code
as part of the callback function. For this to work, the handle to the as part of the callback function. For this to work, the handle to the
@ -6192,8 +6199,6 @@ Please see the documentation for :doc:`fix external <fix_external>` for
more information about how to use the fix and how to couple it with an more information about how to use the fix and how to couple it with an
external code. external code.
.. versionadded:: 28Jul2021
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance cast to ``void *``. * \param handle pointer to a previously created LAMMPS instance cast to ``void *``.
@ -6222,6 +6227,8 @@ void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 28Jul2021
This is a companion function to :cpp:func:`lammps_set_fix_external_callback` This is a companion function to :cpp:func:`lammps_set_fix_external_callback`
to set the per-atom virial contribution due to the fix from the external code to set the per-atom virial contribution due to the fix from the external code
as part of the callback function. For this to work, the handle to the as part of the callback function. For this to work, the handle to the
@ -6243,8 +6250,6 @@ Please see the documentation for :doc:`fix external <fix_external>` for
more information about how to use the fix and how to couple it with an more information about how to use the fix and how to couple it with an
external code. external code.
.. versionadded:: 28Jul2021
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance cast to ``void *``. * \param handle pointer to a previously created LAMMPS instance cast to ``void *``.
@ -6273,6 +6278,8 @@ void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 28Jul2021
This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and
:cpp:func:`lammps_fix_external_get_force` to set the length of a global vector of :cpp:func:`lammps_fix_external_get_force` to set the length of a global vector of
properties that will be stored with the fix via properties that will be stored with the fix via
@ -6287,8 +6294,6 @@ Please see the documentation for :doc:`fix external <fix_external>` for
more information about how to use the fix and how to couple it with an more information about how to use the fix and how to couple it with an
external code. external code.
.. versionadded:: 28Jul2021
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance cast to ``void *``. * \param handle pointer to a previously created LAMMPS instance cast to ``void *``.
@ -6317,6 +6322,8 @@ void lammps_fix_external_set_vector_length(void *handle, const char *id, int len
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 28Jul2021
This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and
:cpp:func:`lammps_fix_external_get_force` to set the values of a global vector of :cpp:func:`lammps_fix_external_get_force` to set the values of a global vector of
properties that will be stored with the fix. And can be accessed from properties that will be stored with the fix. And can be accessed from
@ -6340,8 +6347,6 @@ Please see the documentation for :doc:`fix external <fix_external>` for
more information about how to use the fix and how to couple it with an more information about how to use the fix and how to couple it with an
external code. external code.
.. versionadded:: 28Jul2021
\endverbatim \endverbatim
* *
* \param handle pointer to a previously created LAMMPS instance cast to ``void *``. * \param handle pointer to a previously created LAMMPS instance cast to ``void *``.
@ -6513,12 +6518,13 @@ int lammps_get_last_error_message(void *handle, char *buffer, int buf_size) {
/** Return API version of embedded Python interpreter /** Return API version of embedded Python interpreter
\verbatim embed:rst \verbatim embed:rst
.. versionadded:: 3Nov2022
This function is used by the ML-IAP python code (mliappy) to verify This function is used by the ML-IAP python code (mliappy) to verify
the API version of the embedded python interpreter of the PYTHON the API version of the embedded python interpreter of the PYTHON
package. It returns -1 if the PYTHON package is not enabled. package. It returns -1 if the PYTHON package is not enabled.
.. versionadded:: 3Nov2022
\endverbatim \endverbatim
* *
* \return PYTHON_API_VERSION constant of the python interpreter or -1 */ * \return PYTHON_API_VERSION constant of the python interpreter or -1 */