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- set species type for NULL atom type to -1. species_type=-1 value will not reach ACE Evaluator::compute_atom, but if it will ,then error will be thrown there

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- updating lib pace MD5SUM (for both make and cmake installation scenario), but use same tag name v.2021.10.25.fix2 (add override keyword to ACERadialFunctions, add check for species_type==-1, fix yaml_cpp CMakeLists.txt)
This commit is contained in:
Yury Lysogorskiy
2022-06-02 23:01:54 +02:00
parent 5a4688ed44
commit 2a054c17be
3 changed files with 6 additions and 4 deletions
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2
cmake/Modules/Packages/ML-PACE.cmake
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@ -1,6 +1,6 @@
set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.10.25.fix2.tar.gz" CACHE STRING "URL for PACE evaluator library sources") set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2021.10.25.fix2.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
set(PACELIB_MD5 "d1984c9d5bf88715fc20b23dcf95aa12" CACHE STRING "MD5 checksum of PACE evaluator library tarball") set(PACELIB_MD5 "32394d799bc282bb57696c78c456e64f" CACHE STRING "MD5 checksum of PACE evaluator library tarball")
mark_as_advanced(PACELIB_URL) mark_as_advanced(PACELIB_URL)
mark_as_advanced(PACELIB_MD5) mark_as_advanced(PACELIB_MD5)

2
lib/pace/Install.py
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@ -24,7 +24,7 @@ checksums = { \
'v.2021.9.28' : 'f98363bb98adc7295ea63974738c2a1b', 'v.2021.9.28' : 'f98363bb98adc7295ea63974738c2a1b',
'v.2021.10.25' : 'a2ac3315c41a1a4a5c912bcb1bc9c5cc', 'v.2021.10.25' : 'a2ac3315c41a1a4a5c912bcb1bc9c5cc',
'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae', 'v.2021.10.25.fix': 'e0572de57039d4afedefb25707b6ceae',
'v.2021.10.25.fix2': 'd1984c9d5bf88715fc20b23dcf95aa12' 'v.2021.10.25.fix2': '32394d799bc282bb57696c78c456e64f'
} }

6
src/ML-PACE/pair_pace.cpp
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@ -180,7 +180,7 @@ void PairPACE::compute(int eflag, int vflag)
try { try {
aceimpl->ace->compute_atom(i, x, type, jnum, jlist); aceimpl->ace->compute_atom(i, x, type, jnum, jlist);
} catch (exception &e) { } catch (std::exception &e) {
error->one(FLERR, e.what()); error->one(FLERR, e.what());
} }
@ -317,7 +317,9 @@ void PairPACE::coeff(int narg, char **arg)
for (int i = 1; i <= n; i++) { for (int i = 1; i <= n; i++) {
char *elemname = arg[2 + i]; char *elemname = arg[2 + i];
if (strcmp(elemname, "NULL") == 0) { if (strcmp(elemname, "NULL") == 0) {
aceimpl->ace->element_type_mapping(i) = 0; // species_type=-1 value will not reach ACE Evaluator::compute_atom,
// but if it will ,then error will be thrown there
aceimpl->ace->element_type_mapping(i) = -1;
map[i] = -1; map[i] = -1;
if (comm->me == 0) utils::logmesg(lmp, "Skipping LAMMPS atom type #{}(NULL)\n", i); if (comm->me == 0) utils::logmesg(lmp, "Skipping LAMMPS atom type #{}(NULL)\n", i);
} else { } else {