Added a ZPE/freq scaling factor script to utils #136
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Todo: run this automatically if ARC identifies that Arkane lacks the freq. scaling factor for the requested level of theory |
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Codecov Report
@@ Coverage Diff @@
## master #136 +/- ##
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+ Coverage 41.48% 42.65% +1.16%
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Files 23 27 +4
Lines 5845 6095 +250
Branches 1551 1576 +25
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+ Hits 2425 2600 +175
- Misses 3048 3111 +63
- Partials 372 384 +12
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@dranasinghe, I think this branch is ready now, feel free to only focus on this commit: 3958934 |
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Added: - Determine scaling factor - Determine symmetry and optical isomers - Plot xyz - Visualize rotor Organized notebooks in Demo and Tools folders
If a scaling factor was not given by the user and could not be found in Arkane, calculate it using Truhlar's method.
To have a unique logger in ARC, so the log files of ARC and RMG don't mix when running in tandem.
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@dranasinghe, I'm about to merge this in soon, let me know if you have any comments re scale.py |
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Dear Alon,
everything is looking good in the scale.py. I made changes to job.py. line
570 and 581
" job_type_1 = 'opt' "
and 581
" job_type_1 = 'opt=(tight)' "
I removed calcfc, noeigentest from the ground state opt. Gaussian will
throw an error if we request a method that Gaussian does not have 2nd
derivative eg. CCSD. BTW this will make optimization faster.
Duminda
…On Fri, Jun 21, 2019 at 1:21 PM Alon Grinberg Dana ***@***.***> wrote:
@dranasinghe <https://github.com/dranasinghe>, I'm about to merge this in
soon, let me know if you have any comments re scale.py
<https://github.com/ReactionMechanismGenerator/ARC/blob/scaling_factors/arc/utils/scale.py>
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to be lower than 90% * 16 GB
Gaussian will throw an error if we request this for a method for which it does not have an analytical 2nd derivative, eg. CCSD.
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Based on 10.1016/j.cpc.2016.09.004, adapted by Duminda
Also added tests, will soon add an iPy notebook