Merge branch 'master' into pg-puremd-charge-solver-opt-sdsc-hackaton. (8f3cb918) · Commits · SParTA / PuReMD · GitLab

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8f3cb918

Commit 8f3cb918 authored 3 years ago by Kurt A. O'Hearn

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Merge branch 'master' into pg-puremd-charge-solver-opt-sdsc-hackaton.

parents cdbba4d2 041df5c0

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sPuReMD/src/analyze.c 25 additions, 8 deletions

sPuReMD/src/analyze.c
sPuReMD/src/bond_orders.c 2 additions, 2 deletions

sPuReMD/src/bond_orders.c
sPuReMD/src/charges.c 8 additions, 2 deletions

sPuReMD/src/charges.c
sPuReMD/src/ffield.c 2 additions, 1 deletion

sPuReMD/src/ffield.c
sPuReMD/src/forces.c 88 additions, 28 deletions

sPuReMD/src/forces.c
sPuReMD/src/geo_tools.c 79 additions, 14 deletions

sPuReMD/src/geo_tools.c
sPuReMD/src/grid.c 30 additions, 27 deletions

sPuReMD/src/grid.c
sPuReMD/src/grid.h 6 additions, 5 deletions

sPuReMD/src/grid.h
sPuReMD/src/init_md.c 31 additions, 4 deletions

sPuReMD/src/init_md.c
sPuReMD/src/integrate.c 11 additions, 13 deletions

sPuReMD/src/integrate.c
sPuReMD/src/list.c 0 additions, 19 deletions

sPuReMD/src/list.c
sPuReMD/src/lookup.c 2 additions, 0 deletions

sPuReMD/src/lookup.c
sPuReMD/src/multi_body.c 1 addition, 2 deletions

sPuReMD/src/multi_body.c
sPuReMD/src/neighbors.c 36 additions, 9 deletions

sPuReMD/src/neighbors.c
sPuReMD/src/neighbors.h 4 additions, 4 deletions

sPuReMD/src/neighbors.h
sPuReMD/src/reax_types.h 20 additions, 11 deletions

sPuReMD/src/reax_types.h
sPuReMD/src/spuremd.c 1 addition, 5 deletions

sPuReMD/src/spuremd.c

with 346 additions and 154 deletions

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