Comments (8)
langner
commented on June 29, 2024
Regressions have been added in #108:
- Molpro
- NWChem
- ORCA
- Psi
(testing github's task lists)
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langner
commented on June 29, 2024
I've added regressions now for Gaussian, ADF and GAMESS-US, and will open a PR soon.
Remaining parsers:
- Jaguar: waiting to see if I can get my trial license renewed, and will add a regressions if so
- GAMESS-UK: waiting for a trial version (also need to update unit tests, I guess)
- PC-GAMESS/Firefly: also waiting for demo (could also update unit tests, I guess)
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ATenderholt
commented on June 29, 2024
Nice work. Somehow I missed that you were doing this, aside from making sure that optdone was only set for optimizations.
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langner
commented on June 29, 2024
Related: #128
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langner
commented on June 29, 2024
- Firefly
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langner
commented on June 29, 2024
- GAMESS-UK (in #139)
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ATenderholt
commented on June 29, 2024
You said this Issue is ready to close? Just to confirm, I don't see Gaussian checked-off. Was it already implemented?
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langner
commented on June 29, 2024
Yeah...
- Gaussian :)
... and Jaguar is missing of course.
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Related Issues (20)
- Fix printing false negatives during tests
- Can't install v1.8 in fresh virtual environment HOT 5
- No attribute dictionary of dictionaries in data.py
- Tag parsed data with units
- Action that creates source distributions/wheels automatically uploads them to PyPI when a tag is pushed
- RTD can be removed for github actions HOT 2
- Molpro output misinterpreted as being from Molcas
- Fail to read rotational constants
- Gaussian ONIOM parsing problems and potentially new attributes
- Add support for parsing intermediate excited state energies
- Unify metadata HOT 5
- Test CJSON against reference implementation HOT 1
- Fixing GAMESS bug with ASSIGNED OCCUPANCIES block.
- Remove qt4progress
- Request: Free Energies for nwchem HOT 1
- Issue with G16 files ccget --list HOT 1
- Is `mooccnos` a supported `ccData` attribute? HOT 2
- Update documentation for `optdone`
- The `cclib2ase` `write_trajectory` utility breaks if `atomcharges` are not present in the `ccData`
- Main CI is broken because of Cython and pyquante2 HOT 1
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