Bring back TeraChem file interface #165
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@yoricklassmann could you please review this? Thanks! (no rush) |
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@JanosJiri would you mind giving this a test on Prague clusters? Thanks! |
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #165 +/- ##
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+ Coverage 89.34% 92.37% +3.03%
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Files 43 43
Lines 6005 6084 +79
Branches 619 741 +122
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+ Hits 5365 5620 +255
+ Misses 640 452 -188
- Partials 0 12 +12
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danielhollas
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The Amber MPI interface in TC was removed in 2021. We've used this interface for ground state MD. Instead, we now have the TCPB interface, but still in an experimental stage. Therefore, for now we bring back the simple file interface as a quick hassle free way to run MD with TeraChem. WARNING: For small / medium sized molecules, you will lose a lot of time during repeated GPU initialization!
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I tested again on Jackdaw with short NVE dynamics, should be good. |
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The Amber MPI interface in TC was removed in 2021. We've used this interface for ground state MD.
Instead, we now have the TCPB interface, but still in an experimental stage. Therefore, for now we bring back the simple file interface as a quick hassle free way to run MD with TeraChem.
WARNING: For small / medium sized molecules, you will lose a lot of time during repeated GPU initialization!