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Merge branch 'develop' into always-exceptions

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# Conflicts:
#	src/library.cpp
This commit is contained in:
Axel Kohlmeyer
2023-08-03 16:46:32 -04:00
parent fc365d3d5f 554db7daaf
commit 4ed98083e0
626 changed files with 8068 additions and 4460 deletions
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115
src/library.cpp
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@ -58,6 +58,9 @@
#include <Python.h>
#endif
/// string buffer for error messages of global errors
static std::string lammps_last_global_errormessage;
using namespace LAMMPS_NS;
// for printing the non-null pointer argument warning only once
@ -168,17 +171,18 @@ void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr)
lammps_mpi_init();
if (ptr) ptr_argument_warning();
try {
try {
lammps_last_global_errormessage.clear();
lmp = new LAMMPS(argc, argv, comm);
if (ptr) *ptr = (void *) lmp;
} catch(LAMMPSException &e) {
fprintf(stderr, "LAMMPS Exception: %s\n", e.what());
if (ptr) *ptr = nullptr;
} catch (fmt::format_error &fe) {
lammps_last_global_errormessage = fe.what();
fprintf(stderr, "fmt::format_error: %s\n", fe.what());
if (ptr) *ptr = nullptr;
} catch (std::exception &e) {
fprintf(stderr, "Exception: %s\n", e.what());
} catch(LAMMPSException &e) {
lammps_last_global_errormessage = e.what();
fmt::print(stderr, "LAMMPS Exception: {}", e.what());
if (ptr) *ptr = nullptr;
}
return (void *) lmp;
@ -2317,7 +2321,7 @@ void *lammps_extract_variable(void *handle, const char *name, const char *group)
} else if (lmp->input->variable->vectorstyle(ivar)) {
double *values = nullptr;
int nvector = lmp->input->variable->compute_vector(ivar, &values);
if ( group != nullptr && strcmp(group,"LMP_SIZE_VECTOR") == 0 ) {
if (group != nullptr && strcmp(group,"LMP_SIZE_VECTOR") == 0) {
int* nvecptr = (int *) malloc(sizeof(int));
*nvecptr = nvector;
return (void *) nvecptr;
@ -2359,7 +2363,7 @@ int lammps_extract_variable_datatype(void *handle, const char *name)
BEGIN_CAPTURE
{
int ivar = lmp->input->variable->find(name);
if ( ivar < 0 ) return -1;
if (ivar < 0) return -1;
if (lmp->input->variable->equalstyle(ivar))
return LMP_VAR_EQUAL;
@ -5186,7 +5190,7 @@ int lammps_find_pair_neighlist(void *handle, const char *style, int exact, int n
// find neigh list
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList *list = lmp->neighbor->lists[i];
if ( (list->requestor_type == NeighList::PAIR)
if ((list->requestor_type == NeighList::PAIR)
&& (pair == list->requestor)
&& (list->id == reqid) ) return i;
}
@ -5216,7 +5220,7 @@ int lammps_find_fix_neighlist(void *handle, const char *id, int reqid) {
// find neigh list
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList *list = lmp->neighbor->lists[i];
if ( (list->requestor_type == NeighList::FIX)
if ((list->requestor_type == NeighList::FIX)
&& (fix == list->requestor)
&& (list->id == reqid) ) return i;
}
@ -5245,7 +5249,7 @@ int lammps_find_compute_neighlist(void *handle, const char *id, int reqid) {
// find neigh list
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList * list = lmp->neighbor->lists[i];
if ( (list->requestor_type == NeighList::COMPUTE)
if ((list->requestor_type == NeighList::COMPUTE)
&& (compute == list->requestor)
&& (list->id == reqid) ) return i;
}
@ -5696,7 +5700,7 @@ int lammps_style_name(void *handle, const char *category, int idx,
Info info(lmp);
auto styles = info.get_available_styles(category);
if ((idx >=0) && (idx < (int) styles.size())) {
if ((idx >= 0) && (idx < (int) styles.size())) {
strncpy(buffer, styles[idx].c_str(), buf_size);
return 1;
}
@ -5831,23 +5835,23 @@ int lammps_id_name(void *handle, const char *category, int idx, char *buffer, in
return 1;
}
} else if (strcmp(category,"group") == 0) {
if ((idx >=0) && (idx < lmp->group->ngroup)) {
if ((idx >= 0) && (idx < lmp->group->ngroup)) {
strncpy(buffer, lmp->group->names[idx], buf_size);
return 1;
}
} else if (strcmp(category,"molecule") == 0) {
if ((idx >=0) && (idx < lmp->atom->nmolecule)) {
if ((idx >= 0) && (idx < lmp->atom->nmolecule)) {
strncpy(buffer, lmp->atom->molecules[idx]->id, buf_size);
return 1;
}
} else if (strcmp(category,"region") == 0) {
auto regions = lmp->domain->get_region_list();
if ((idx >=0) && (idx < (int) regions.size())) {
if ((idx >= 0) && (idx < (int) regions.size())) {
strncpy(buffer, regions[idx]->id, buf_size);
return 1;
}
} else if (strcmp(category,"variable") == 0) {
if ((idx >=0) && (idx < lmp->input->variable->nvar)) {
if ((idx >= 0) && (idx < lmp->input->variable->nvar)) {
strncpy(buffer, lmp->input->variable->names[idx], buf_size);
return 1;
}
@ -6475,15 +6479,37 @@ void lammps_force_timeout(void *handle)
This function can be used to query if an error inside of LAMMPS
has thrown a :ref:`C++ exception <exceptions>`.
.. note::
.. versionchanged: 2Aug2023
The *handle* pointer may be ``NULL`` for this function, as would be
the case when a call to create a LAMMPS instance has failed. Then
this function will not check the error status inside the LAMMPS
instance, but instead would check the global error buffer of the
library interface.
.. note::
This function will always report "no error" when the LAMMPS library
has been compiled without ``-DLAMMPS_EXCEPTIONS``, which turns fatal
errors aborting LAMMPS into C++ exceptions. You can use the library
function :cpp:func:`lammps_config_has_exceptions` to check whether this is
the case.
\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 *`` or NULL
* \return 0 on no error, 1 on error.
*/
int lammps_has_error(void *handle) {
LAMMPS *lmp = (LAMMPS *) handle;
Error *error = lmp->error;
return (error->get_last_error().empty()) ? 0 : 1;
int lammps_has_error(void *handle)
{
if (handle) {
LAMMPS *lmp = (LAMMPS *) handle;
Error *error = lmp->error;
return (error->get_last_error().empty()) ? 0 : 1;
} else {
return lammps_last_global_errormessage.empty() ? 0 : 1;
}
}
/* ---------------------------------------------------------------------- */
@ -6502,23 +6528,50 @@ a "2" indicates an abort that would happen only in a single MPI rank
and thus may not be recoverable, as other MPI ranks may be waiting on
the failing MPI ranks to send messages.
.. note::
.. versionchanged: 2Aug2023
The *handle* pointer may be ``NULL`` for this function, as would be
the case when a call to create a LAMMPS instance has failed. Then
this function will not check the error buffer inside the LAMMPS
instance, but instead would check the global error buffer of the
library interface.
.. note::
This function will do nothing when the LAMMPS library has been
compiled without ``-DLAMMPS_EXCEPTIONS``, which turns errors aborting
LAMMPS into C++ exceptions. You can use the library function
:cpp:func:`lammps_config_has_exceptions` to check whether this is the case.
\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 *`` or NULL.
* \param buffer string buffer to copy the error message to
* \param buf_size size of the provided string buffer
* \return 1 when all ranks had the error, 2 on a single rank error. */
int lammps_get_last_error_message(void *handle, char *buffer, int buf_size) {
LAMMPS *lmp = (LAMMPS *) handle;
Error *error = lmp->error;
buffer[0] = buffer[buf_size-1] = '\0';
int lammps_get_last_error_message(void *handle, char *buffer, int buf_size)
{
if (handle) {
LAMMPS *lmp = (LAMMPS *) handle;
Error *error = lmp->error;
buffer[0] = buffer[buf_size-1] = '\0';
if (!error->get_last_error().empty()) {
int error_type = error->get_last_error_type();
strncpy(buffer, error->get_last_error().c_str(), buf_size-1);
error->set_last_error("", ERROR_NONE);
return error_type;
if (!error->get_last_error().empty()) {
int error_type = error->get_last_error_type();
strncpy(buffer, error->get_last_error().c_str(), buf_size-1);
error->set_last_error("", ERROR_NONE);
return error_type;
}
} else {
buffer[0] = buffer[buf_size-1] = '\0';
if (!lammps_last_global_errormessage.empty()) {
strncpy(buffer, lammps_last_global_errormessage.c_str(), buf_size-1);
lammps_last_global_errormessage.clear();
return 1;
}
}
return 0;
}