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ML-PACE.cmake: update tag and MD5 hashsum

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pair_pace_extrapolation.cpp: add log message about type of active set (LINEAR or FULL)
This commit is contained in:
Yury Lysogorskiy
2022-09-27 17:04:16 +02:00
parent d34d5139cb
commit 502fd0eff8
2 changed files with 9 additions and 2 deletions
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4
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.2022.06.27.tar.gz" CACHE STRING "URL for PACE evaluator library sources") set(PACELIB_URL "https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2022.09.27.tar.gz" CACHE STRING "URL for PACE evaluator library sources")
set(PACELIB_MD5 "400f0a4b44c1ce64ae47796e6de4bba8" CACHE STRING "MD5 checksum of PACE evaluator library tarball") set(PACELIB_MD5 "ad6c8597076479bd55059f5947d51acc" 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)

7
src/ML-PACE/pair_pace_extrapolation.cpp
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@ -380,6 +380,13 @@ void PairPACEExtrapolation::coeff(int narg, char **arg)
if (comm->me == 0) utils::logmesg(lmp, "Loading ASI {}\n", active_set_inv_filename); if (comm->me == 0) utils::logmesg(lmp, "Loading ASI {}\n", active_set_inv_filename);
aceimpl->ace->load_active_set(active_set_inv_filename); aceimpl->ace->load_active_set(active_set_inv_filename);
bool is_linear_extrapolation_grade = aceimpl->ace->get_is_linear_extrapolation_grade();
if (comm->me == 0) {
if (is_linear_extrapolation_grade)
utils::logmesg(lmp, "LINEAR ASI is loaded\n");
else
utils::logmesg(lmp, "FULL ASI is loaded\n");
}
// clear setflag since coeff() called once with I,J = * * // clear setflag since coeff() called once with I,J = * *
for (int i = 1; i <= n; i++) for (int i = 1; i <= n; i++)