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reformulate

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This commit is contained in:
Axel Kohlmeyer
2020-09-09 09:25:34 -04:00
parent a1cf6c087c
commit 2b854ec64f
1 changed files with 20 additions and 11 deletions
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src/library.cpp
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@ -108,20 +108,23 @@ thus is otherwise ignored. However ``argc`` may be set to 0 and then
``argv`` may be ``NULL``. If MPI is not yet initialized, ``MPI_Init()`` ``argv`` may be ``NULL``. If MPI is not yet initialized, ``MPI_Init()``
will be called during creation of the LAMMPS class instance. will be called during creation of the LAMMPS class instance.
If for some reason the creation or initialization of the LAMMPS instance
fails a null pointer is returned.
.. versionchanged:: 15Sep2020 .. versionchanged:: 15Sep2020
The function now returns a pointer to the created LAMMPS class. This function now has the pointer to the created LAMMPS class
If for some reason the initialization of the LAMMPS instance fails, instance as return value. For backward compatibility it is still
the function returns ``NULL``. For backward compatibility it is possible to provide the address of a pointer variable as final
still possible to provide the address of a pointer variable as argument *ptr*\ . This use is deprecated and may be removed in
argument *ptr*\ . This argument may be ``NULL`` and is then ignored. the future. The *ptr* argument may be ``NULL`` and is then ignored.
.. note:: .. note::
This function is not declared when the code linking to the LAMMPS This function is not declared when the code linking to the LAMMPS
library interface is compiled with ``-DLAMMPS_LIB_NO_MPI``, or library interface is compiled with ``-DLAMMPS_LIB_NO_MPI``, or
contains a ``#define LAMMPS_LIB_NO_MPI 1`` statement before contains a ``#define LAMMPS_LIB_NO_MPI 1`` statement before
``#include "library.h"``. In that case, you need to use the ``#include "library.h"``. In that case, you must use the
:cpp:func:`lammps_open_no_mpi` function. :cpp:func:`lammps_open_no_mpi` function.
\endverbatim \endverbatim
@ -171,13 +174,16 @@ library was compiled in serial mode, but the calling code runs in
parallel and the ``MPI_Comm`` data type of the STUBS library would not parallel and the ``MPI_Comm`` data type of the STUBS library would not
be compatible with that of the calling code. be compatible with that of the calling code.
If for some reason the creation or initialization of the LAMMPS instance
fails a null pointer is returned.
.. versionchanged:: 15Sep2020 .. versionchanged:: 15Sep2020
The function now returns a pointer to the created LAMMPS class. This function now has the pointer to the created LAMMPS class
If for some reason the initialization of the LAMMPS instance fails, instance as return value. For backward compatibility it is still
the function returns ``NULL``. For backward compatibility it is possible to provide the address of a pointer variable as final
still possible to provide the address of a pointer variable as argument *ptr*\ . This use is deprecated and may be removed in
argument *ptr*\ . This argument may be ``NULL`` and is then ignored. the future. The *ptr* argument may be ``NULL`` and is then ignored.
\endverbatim \endverbatim
* *
@ -205,6 +211,9 @@ module. Internally it converts the *f_comm* argument into a C-style MPI
communicator with ``MPI_Comm_f2c()`` and then calls communicator with ``MPI_Comm_f2c()`` and then calls
:cpp:func:`lammps_open`. :cpp:func:`lammps_open`.
If for some reason the creation or initialization of the LAMMPS instance
fails a null pointer is returned.
.. versionadded:: 15Sep2020 .. versionadded:: 15Sep2020
\endverbatim \endverbatim