nomad-coe / nomad-simulations / 17035843243

82%

Build Type

push

github

Committed by web-flow

Commit Message

added previous ff schema from older version (#114)

* added previous ff schema from older version

* BondPotential roll out

* some unrelated fixes

* added test suite, and implemented for bond potentials

* half implemented normalize function for tabulated potentials to calculated missing forces or potentials automatically

* save a few changes

* finished tabulated potential norm and testing

* started angles, started to generalize, e.g., polynomial

* more angle progress

* 113 add force field schema gpt fill (#209)

* added missing FF terms draft by CGPT

* added GPT suggestions with ammendments + ruff

* checking tests

* ruff format

* fixed mypy errors and tabulate shape dimensions

* ruff

* broaden typing and using np array for tabulated list with units

* ruff

* missing np array

* ruff format

* many typos, removed fourierseriesangle

* ruff format

* fixed angle-dih format again

* deg -> rad

* ruff format

* add missing tests

* ruff

* avoid normalization of tab potentials when no units

* fix logger_+ ruff

* fixed consistency checks in FF with np.abs()

Run Details

320 of 386 new or added lines in 2 files covered. (82.9%)

72 existing lines in 2 files now uncovered.

2390 of 3304 relevant lines covered (72.34%)

0.72 hits per line