globus-labs / mof-generation-at-scale / 6799706675

48%

Build Type

push

github

Committed by web-flow

Commit Message

Prepare for running LAMMPS in workflow (#25)

* Move the test files out of the main repository

* No longer look for CIF files during initialization

That wasn't even used

* Don't discard errors in test

* Stop using print statements

* Flake8 fixes for tests

* Print the identity of the file that fails

* Add a function for running LAMMPS

* Add LAMMPS to the environment

* Give each MOF a name

* Use a newer version of ASE

Fixes for LAMMPS are not available on PyPI yet

* Add code for running then parsing LAMMPS output

* Read all snapshots from LAMMPS

* Test two of the MOFs

Run Details

60 of 120 new or added lines in 9 files covered. (50.0%)

60 existing lines in 8 files now uncovered.

1559 of 4740 relevant lines covered (32.89%)

0.33 hits per line