nomad-coe / atomistic-parsers / 10848213738

87%

Build Type

push

github

Committed by web-flow

Commit Message

122 rebased to entry point (#125)

* Add entry point

* Add missing nomad deps

* Revert unwanted commit

* Move specs to entry point

* Add other parser specs

* Fix init

* Revert

* debugging

* improved parsing of input parameters in str_to_input_parameters

* fixed test typing

* dumping all input parameters to JSON now, fixed some testing

* change mdp parsing to only non-log quantities

* fixed input params tests

* fixed inf problem in test_gromacs

* add in HDF5Datasets for free energy calculations

* added gromacs version statements to get_interactions

* removed old getting lambdas comment

* fixed annotation error

* some review changes

* removed comments and prints

* fixed pytest error

* clean up

---------

Co-authored-by: Alvin Noe Ladines <ladinesalvinnoe@gmail.com>
Co-authored-by: jrudz <rudzinski@mpip-mainz.mpg.de>

Run Details

133 of 143 new or added lines in 4 files covered. (93.01%)

1 existing line in 1 file now uncovered.

6324 of 7172 relevant lines covered (88.18%)

0.88 hits per line