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

add lammps_add_molecule API to the C-library interface and python/fortran module

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-06-14 12:46:36 -04:00
parent faa1dbc19d
commit 2d5f02a398
9 changed files with 122 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

1
examples/COUPLE/plugin/liblammpsplugin.c
View File

@ -141,6 +141,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
ADDSYM(scatter_subset);
ADDSYM(create_atoms);
ADDSYM(create_molecule);
ADDSYM(find_pair_neighlist);
ADDSYM(find_fix_neighlist);

1
examples/COUPLE/plugin/liblammpsplugin.h
View File

@ -207,6 +207,7 @@ struct _liblammpsplugin {
int (*create_atoms)(void *, int, const int64_t *, const int *, const double *, const double *,
const int64_t *, int);
#endif
int (*create_molecule)(void *, const char *, const char *);
int (*find_pair_neighlist)(void *, const char *, int, int, int);
int (*find_fix_neighlist)(void *, const char *, int);