Axel Kohlmeyer c8cc5ecb9f implement setting per-atom virial from numpy array (thanks to stackoverflow)

2021-07-22 22:50:05 -04:00

..

mliap

rename MLIAP package to ML-IAP

2021-06-29 10:44:32 -04:00

__init__.py

Merge remote-tracking branch 'github/master' into collected-small-changes

2021-06-04 00:28:32 -04:00

constants.py

Move import to get_ctypes_int() function

2021-06-01 15:31:00 -04:00

core.py

check energy and virial per atom arrays for correct size

2021-07-22 22:49:16 -04:00

data.py

update URLs in some more files

2021-05-24 16:19:37 -04:00

formats.py

update URLs in some more files

2021-05-24 16:19:37 -04:00

numpy_wrapper.py

implement setting per-atom virial from numpy array (thanks to stackoverflow)

2021-07-22 22:50:05 -04:00

pylammps.py

update URLs in some more files

2021-05-24 16:19:37 -04:00