stfc / janus-core / 13967064830

92%

Build Type

push

github

Committed by web-flow

Commit Message

List outputs (#454)

* Always return absolute filename

* Add output files property to calculations

* Save output files to CLI summary

* Save MD postprocessing filenames

* Add output files to missing CLI functions

* Fix Mixin tests

* Remove duplicate geomopt traj and fix output files

* Tidy building filenames

* Test output files

* Fix saving MD restart files

* Fix MD minimize filename

* Fix checking lists of output files

* Fix MD restart files list

* Fix inconsistent paths

* Fix local path

* Fix docstring

* Fix phonon output files

* Fix phonon output file tests

* Fix writing tuples in CLI summary

* Apply suggestions from code review

Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com>

* Update tests/utils.py

Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com>

* Use asserts for tests

* Fix when output dir is created

* Avoid rebuilding phonon files

---------

Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com>

Run Details

161 of 177 new or added lines in 18 files covered. (90.96%)

1 existing line in 1 file now uncovered.

2712 of 2934 relevant lines covered (92.43%)

2.77 hits per line