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Merge branch 'python-refactor' into library-refactor

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Axel Kohlmeyer
2020-08-26 19:07:44 -04:00
parent 85764b3774 ed63edc9da
commit 2f1086dfe4
3 changed files with 776 additions and 232 deletions
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983
python/lammps.py
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23
src/library.cpp
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@ -3025,8 +3025,6 @@ void lammps_decode_image_flags(imageint image, int *flags)
// Library functions for error handling with exceptions enabled // Library functions for error handling with exceptions enabled
// ---------------------------------------------------------------------- // ----------------------------------------------------------------------
#ifdef LAMMPS_EXCEPTIONS
/** \brief Check if there is a (new) error message available /** \brief Check if there is a (new) error message available
\verbatim embed:rst \verbatim embed:rst
@ -3035,19 +3033,24 @@ has thrown a :ref:`C++ exception <exceptions>`.
.. note: .. note:
This function is only available when the LAMMPS library has been This function will always report "no error" when the LAMMPS library
compiled with ``-DLAMMPS_EXCEPTIONS`` which turns errors aborting has been compiled without ``-DLAMMPS_EXCEPTIONS`` which turns fatal
LAMMPS into a C++ exceptions. You can use the library function errors aborting LAMMPS into a C++ exceptions. You can use the library
:cpp:func:`lammps_config_has_exceptions` to check if this is the case. function :cpp:func:`lammps_config_has_exceptions` to check if this is
the case.
\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 *``.
* \return 0 on no error, 1 on error. * \return 0 on no error, 1 on error.
*/ */
int lammps_has_error(void *handle) { int lammps_has_error(void *handle) {
#ifdef LAMMPS_EXCEPTIONS
LAMMPS * lmp = (LAMMPS *) handle; LAMMPS * lmp = (LAMMPS *) handle;
Error * error = lmp->error; Error * error = lmp->error;
return (error->get_last_error().empty()) ? 0 : 1; return (error->get_last_error().empty()) ? 0 : 1;
#else
return 0;
#endif
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -3068,8 +3071,8 @@ the failing MPI ranks to send messages.
.. note: .. note:
This function is only available when the LAMMPS library has been This function will do nothing when the LAMMPS library has been
compiled with ``-DLAMMPS_EXCEPTIONS`` which turns errors aborting compiled without ``-DLAMMPS_EXCEPTIONS`` which turns errors aborting
LAMMPS into a C++ exceptions. You can use the library function LAMMPS into a C++ exceptions. You can use the library function
:cpp:func:`lammps_config_has_exceptions` to check if this is the case. :cpp:func:`lammps_config_has_exceptions` to check if this is the case.
\endverbatim \endverbatim
@ -3080,6 +3083,7 @@ the failing MPI ranks to send messages.
* \return 1 when all ranks had the error, 1 on a single rank error. * \return 1 when all ranks had the error, 1 on a single rank error.
*/ */
int lammps_get_last_error_message(void *handle, char * buffer, int buf_size) { int lammps_get_last_error_message(void *handle, char * buffer, int buf_size) {
#ifdef LAMMPS_EXCEPTIONS
LAMMPS * lmp = (LAMMPS *) handle; LAMMPS * lmp = (LAMMPS *) handle;
Error * error = lmp->error; Error * error = lmp->error;
@ -3089,11 +3093,10 @@ int lammps_get_last_error_message(void *handle, char * buffer, int buf_size) {
error->set_last_error("", ERROR_NONE); error->set_last_error("", ERROR_NONE);
return error_type; return error_type;
} }
#endif
return 0; return 0;
} }
#endif
// Local Variables: // Local Variables:
// fill-column: 72 // fill-column: 72
// End: // End:

2
src/library.h
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@ -191,10 +191,8 @@ void lammps_set_fix_external_callback(void *, char *, FixExternalFnPtr, void*);
void lammps_fix_external_set_energy_global(void *, char *, double); void lammps_fix_external_set_energy_global(void *, char *, double);
void lammps_fix_external_set_virial_global(void *, char *, double *); void lammps_fix_external_set_virial_global(void *, char *, double *);
#ifdef LAMMPS_EXCEPTIONS
int lammps_has_error(void *handle); int lammps_has_error(void *handle);
int lammps_get_last_error_message(void *handle, char *buffer, int buf_size); int lammps_get_last_error_message(void *handle, char *buffer, int buf_size);
#endif
#ifdef __cplusplus #ifdef __cplusplus
} }