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Ring Polymer MD - #6
tingyao-lu wants to merge 9 commits into
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Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## main #6 +/- ##
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- Coverage 65.49% 59.85% -5.64%
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Files 42 47 +5
Lines 7511 9524 +2013
Branches 979 1058 +79
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+ Hits 4919 5701 +782
- Misses 2198 3386 +1188
- Partials 394 437 +43 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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@tingyao-lu thanks for opening the PR! Just a quick note that the ThermoModule already exists in EDIT: I've converted the PR to a Draft state, let me know when you think it's ready for me to take a look! |
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@tingyao-lu let me know in case there's anything I can help with to get this merged. :-) Also it's awesome that you included the unit tests, thanks! |
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@danielhollas Thank you for your message. We are gonna stick with pacmd only. I'll let you know if I need to merge my branch. Thanks again! |
…l. Need to cut down the testsuite because it takes too long.
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Regarding the failed cmake tests, any new source files have to be also added to cmake here: https://github.com/ispg-group/openfms/blob/main/cmake/OpenFMSSources.cmake |
| NumStates=2 !number of electronic states | ||
| zAllText=.true. ! Output all text-based files | ||
| NumInitBasis=1 | ||
| zThermostatis=.true. |
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So this should be reverted, but it's weird that the AIMS test is not failing, since supposedly this flag should turn on the thermostat, which should change the dynamics.
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Probably because the call to langevine is commented out :-)
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