ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

change default is_dump_extrapolative_structures=false

Browse Source 
add pair_pace.rst
This commit is contained in:
Yury Lysogorskiy
2022-06-29 14:38:37 +02:00
parent 80e1020648
commit f8ddeb033c
3 changed files with 68 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

1
src/ML-PACE/pair_pace_al.cpp
View File

@ -392,6 +392,7 @@ void PairPACEActiveLearning::settings(int narg, char **arg) {
}
if (narg > 3) {
//default value is_dump_extrapolative_structures = false
if (strcmp(arg[3], "nodump") == 0) is_dump_extrapolative_structures = false;
if (strcmp(arg[3], "dump") == 0) is_dump_extrapolative_structures = true;
}

2
src/ML-PACE/pair_pace_al.h
View File

@ -59,7 +59,7 @@ namespace LAMMPS_NS {
struct ACEALImpl *aceimpl;
int gamma_grade_eval_freq = 1;
bool is_dump_extrapolative_structures = true;
bool is_dump_extrapolative_structures = false;
DumpCustom *dump = nullptr;
Compute *computePaceAtom = nullptr;
int natoms; //total number of atoms