Devel #80
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Devel #80
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add maintainer entry
When -pos-.xyz file is not present in the md folder. md energy will be parsed from the -1.ener file. then parsed again from output file. This is fixed by checking the energies_list attribut.
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #80 +/- ##
==========================================
- Coverage 47.60% 47.37% -0.24%
==========================================
Files 32 33 +1
Lines 1962 1978 +16
==========================================
+ Hits 934 937 +3
- Misses 1028 1041 +13 ☔ View full report in Codecov by Sentry. |
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