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Add restart_at_step for ExternalEngine (for numeric filenames) - #1105
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #1105 +/- ##
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+ Coverage 81.28% 81.31% +0.02%
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Files 142 142
Lines 15643 15661 +18
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+ Hits 12716 12735 +19
+ Misses 2927 2926 -1 ☔ View full report in Codecov by Sentry. |
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@sroet : I seem to be having trouble updating this PR to the new I'm also trying to find anything else that should be put into a 1.7 release; this seemed to be the only PR that was really needed. (I think 1.8 is going to focus a lot of storage stuff, so I'll put storage handlers into that.) |
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restart_at_step for ExternalEngine (for numeric filenames)
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Code looks fine, and now tested against recent updates!
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with #1103 and #1102, I believe this implements the last thing discussed in #1101:
It adds a
restart_at_stepforExternalEngines, which (ifself.filename_setterisFilenameSetter) set's it's count to the last written trajectory + 1this will error out if it tries to read filenames that don't end in a number, for now a
ValueError: invalid literal for int() with base 10: '', but this can be updated to make it more clear.Also updated the AD gromacs example to include the required restart code.