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Ran 25 Jul 2025 02:45PM UTC

Files 33

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Committed 25 Jul 2025 02:09PM UTC coverage: 92.554% (-0.2%) from 92.728%

Job # 16524019892.1

Build Type

push

github

Committed by

web-flow

Commit Message

Add calculator option for dispersion correction (#573)

* Add option to add dispersion to all calculators

* Add d3 optional extra

* Test D3 dispersion

* Add D3 to all extra

* Add m3gnet D3 test

* Add D3 tests to CI

* Add test skip for missing torch_dftd

* Add d3 to extras list

* Add MLIP parameters to sum calculator

* Move D3 import into function

* Test mace_mp dispersion is consistent

* Improve dispersion defaults

* Modify arch saved when adding D3

* Test adding D3 calculator

* Test mace_mp with dispersion kwargs

* Add docs for dispersion

* Change dispersion label

* Update arch for dispersion in tests

* Remove unnecessary dispersion check

* Update torch-dftd dependency

Run Details

2946 of 3183 relevant lines covered (92.55%)

0.93 hits per line

stfc / janus-core / 16524019892 / 1
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main: 92%

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Source Files on job run-3.12 - 16524019892.1

stfc / janus-core / 16524019892 / 1 92% main: 92%

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Markdown

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Source Files on job run-3.12 - 16524019892.1

stfc / janus-core / 16524019892 / 1
92%
main: 92%

README BADGES
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