Axel Kohlmeyer be98b5a168 Merge pull request #3458 from Boogie3D/mliappy_unified ...

MLIAP Unified Interface

2022-09-26 20:33:17 -04:00

..

CMakeLists.txt

try to suppress creating __pycache__ folders in the python source dirs

2022-09-24 22:27:22 -04:00

data.fourmol

add python interface with optional numpy support for lammps_gather_bonds()

2021-07-26 22:40:21 -04:00

func.py

Add tests to cover python command

2021-03-24 15:42:38 -04:00

in.fourmol

add python interface with optional numpy support for lammps_gather_bonds()

2021-07-26 22:40:21 -04:00

python-capabilities.py

update windows version history

2022-05-29 02:01:21 -04:00

python-commands.py

add local extract_compute() tests

2022-06-20 23:07:01 -04:00

python-fix-external.py

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

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

python-formats.py

Correctly handle the case that the YAML python module is not installed

2022-05-14 10:15:40 -04:00

python-numpy.py

add unit test for extracting local vector and array via numpy

2022-06-20 18:48:50 -04:00

python-open.py

add c/python unit tests for lammps_error()

2022-09-23 18:59:29 -04:00

python-pizza.py

load/test pizza.py dump class only if NumPy is found

2022-09-01 21:00:55 -04:00

python-pylammps.py

Enable PyLammps unit test, require NumPy

2022-02-03 16:24:43 -05:00

python-scatter-gather.py

add python interface with optional numpy support for lammps_gather_bonds()

2021-07-26 22:40:21 -04:00

run.py

Add tests to cover python command

2021-03-24 15:42:38 -04:00

test_python_package.cpp

use clang-tidy and clang-format to update/modernize/simplify code

2022-05-31 14:46:57 -04:00