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Remove dependence on parmed
#27
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #27 +/- ##
==========================================
- Coverage 95.62% 95.59% -0.04%
==========================================
Files 46 45 -1
Lines 3039 3084 +45
==========================================
+ Hits 2906 2948 +42
- Misses 133 136 +3
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
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Description
This PR aims to completely strip the dependance of
femto
onparmed
. It hasn't really been in active development for a long while now, and it is limiting in terms of what force fields can be used with the package. Things like virtual sites or class II FF terms, for example, would not be supported when using ParmEd.Further, this PR adds support for co-factors to all APIs. This PR does not handle updating the directory structure, or CLIs, as this will be handled in a future PR.
TODO:
.parm7
files.Status