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@alongd alongd commented Jun 20, 2024

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

@alongd alongd requested review from MichalKesl and kfir4444 June 20, 2024 12:32
@alongd alongd force-pushed the mrci branch 2 times, most recently from 1ddea11 to 337468e Compare June 25, 2024 07:13
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codecov bot commented Jun 25, 2024

Codecov Report

Attention: Patch coverage is 85.10638% with 28 lines in your changes missing coverage. Please review.

Project coverage is 74.67%. Comparing base (155f5af) to head (83dc192).

Files with missing lines Patch % Lines
arc/job/adapters/molpro.py 72.72% 6 Missing and 3 partials ⚠️
arc/scheduler.py 0.00% 9 Missing ⚠️
arc/parser.py 87.80% 2 Missing and 3 partials ⚠️
arc/job/adapters/orca.py 84.61% 0 Missing and 2 partials ⚠️
arc/species/species.py 50.00% 1 Missing and 1 partial ⚠️
arc/job/trsh.py 90.90% 0 Missing and 1 partial ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #746      +/-   ##
==========================================
+ Coverage   74.50%   74.67%   +0.16%     
==========================================
  Files         103      103              
  Lines       28114    28238     +124     
  Branches     5827     5858      +31     
==========================================
+ Hits        20946    21086     +140     
+ Misses       5678     5657      -21     
- Partials     1490     1495       +5     
Flag Coverage Δ
unittests 74.67% <85.10%> (+0.16%) ⬆️

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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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Thanks @alongd!
Please see the following comments

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alongd commented Jun 28, 2024

@kfir4444, I think this PR can be merged. Can you take a final look?

@alongd alongd force-pushed the mrci branch 3 times, most recently from b04591f to 5fbaaba Compare July 2, 2024 19:35
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Looks good, thanks!

@alongd alongd force-pushed the mrci branch 2 times, most recently from 996253d to eaafcab Compare July 9, 2024 11:28
@alongd alongd force-pushed the mrci branch 2 times, most recently from 69f4ab7 to e3fd2fc Compare August 1, 2024 21:05
@alongd alongd changed the title Modified MRCI implementation in Molpro adapter Modified MRCI implementation in Molpro and Orca adapters Aug 19, 2024
@alongd alongd force-pushed the mrci branch 2 times, most recently from 5c776f5 to 21ef5cc Compare September 14, 2024 19:36
@alongd alongd force-pushed the mrci branch 3 times, most recently from 1466d48 to d826fb3 Compare August 26, 2025 18:13
the active space for the MRCI calculation. If the subsequent job is spawned in Orca, the active space will be used.
If the subsequent MRCI job is spawned in Molpro, the entire space is currently considered (the active space is not
determined explicitly). It is therefore recommended to set the ``levels_ess`` dict in settings to that "MRCI" jobs
will be executed in Orca, and "F12" and "CCSD" jobs will be executed in Molpro.
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Missing- explain how to ARC chooses the active space?

Fragments represented by this species, i.e., as in a VdW well or a TS.
Entries are atom index lists of all atoms in a fragment, each list represents a different fragment.
occ (int): The number of occupied orbitals (core + val) from a molpro CCSD sp calc.
active (dict): The active orbitals.
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Please elaborate

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