stfc / janus-core / 15638408024

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github

Added PLUMED for metadynamics simulations (#526)

* Add plumed to MD

* Fix problem with stress for nvt

* Add plumed dependency

* Change directory using context manager

* Remove plumed from Windows

* Install plumed in CI

* Increase timeouts for CI

* Allow plumed to fail in CI

* Test plumed on Mac

* Update README for plumed

* Add test for plumed runtime error

* Add new test for plumed

* Log setting up plumed

* Add plumed CLI test

* Save Plumed test input file

* Update docs for plumed

* Fix plumed restart

* Tidy and add plumed tests

* Update docs for plumed

* Fix Mac plumed CI

* Catch plumed for invalid ensemble

* Test plumed for all ensembles

* Make plumed optional

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Co-authored-by: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com>
Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com>

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