7934107303
92%

Ran 16 Feb 2024 05:31PM UTC

Jobs 4

Files 3

Run time 1s

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Committed 16 Feb 2024 05:29PM UTC coverage: 100.0%. Remained the same

Build # 7934107303

Build Type

push

github

Committed by

web-flow

Commit Message

Add single point calculations (#31)

* Change ASE dependency to specific commit

* Allow e as variable name

* Add dependencies for MACE

* Add optional dependencies for additional MLIPs

* Add assertion for example test

* Add tests for other MLIPs

* Add configuring MLIP calculators

* Add single point energy calculation

* Update API docs

* Tidy docstrings

* Add ASE docs

* Allow more arguments with pylint

* Suppress pylint warning

* Add force and stress calculations

* Add single point calculations for trajectories

* Add numpy doc links

* Replace UiO66 with NaCl for tests

* Replace os with pathlib

* Rename mace_mp model file

* Use tagged ASE

* Add suggested installtion for ASE

---------

Co-authored-by: ElliottKasoar <ElliottKasoar@users.noreply.github.com>

Run Details

86 of 86 relevant lines covered (100.0%)

4.0 hits per line

Jobs

ID	Job ID	Ran	Files	Coverage
1	run-3.9 - 7934107303.1	16 Feb 2024 05:31PM UTC	3	100.0	GitHub Action Run
2	run-3.11 - 7934107303.2	16 Feb 2024 05:31PM UTC	3	100.0	GitHub Action Run
3	run-3.10 - 7934107303.3	16 Feb 2024 05:31PM UTC	3	100.0	GitHub Action Run
4	run-3.12 - 7934107303.4	16 Feb 2024 05:32PM UTC	3	100.0	GitHub Action Run

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