Modified MRCI implementation in Molpro and Orca adapters #746
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #746 +/- ##
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+ Coverage 74.09% 74.26% +0.17%
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Files 101 101
Lines 28005 28129 +124
Branches 5860 5891 +31
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+ Hits 20751 20891 +140
+ Misses 5786 5765 -21
- Partials 1468 1473 +5
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| @@ -37,7 +35,7 @@ | |||
| settings['output_filenames'], settings['servers'], settings['submit_filenames'] | |||
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| input_template = """***,${label} | |||
| memory,${memory},m; | |||
| memory,Total=${memory},m; | |||
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The also requires a change to the defaults we use in the settings.
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The memory in settings.py is the max memory the user allowed for troubleshooting purposes (when ARC needs to increase the memory, that is the limit). It shouldn't affect the memory in the input file
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@kfir4444, I think this PR can be merged. Can you take a final look? |
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Module: Parser
Module: Species
Module: trsh
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and removed the unused occ attr
scf_energy_initial_iteration was referenced before assignment
and organised other examples into Reactions and Stationary subfolders
MRCI and CASPT2 (RS2C)
Also changed input file memory to be total instead of per CUP
Added test
Currently testing on the server, do not merge, but comments are welcomed