rotconst naming consistency with main branch#3
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amandadumi wants to merge 131 commits intojvalegre:nwchem_fixesfrom
Open
rotconst naming consistency with main branch#3amandadumi wants to merge 131 commits intojvalegre:nwchem_fixesfrom
amandadumi wants to merge 131 commits intojvalegre:nwchem_fixesfrom
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Updated current core devs in development docs
Convert to wavenumber units to standardize with mopac parser
…interest can still be processed
install pyquante2 with Python 3 fixes
Parse CPU and wall time for ORCA and Turbomole; estimate timing for Gaussian
…overwrites excited state data that has been previously parsed (previously broke SOC calcs)
…pectra is now ignored for etenergies and etoscs (as these are spin-mixed states). Other spectra are parsed as normal
Gaussian: increase specificity of Moller-Plesset checks
use 'is not None' instead of '!= None'
Orca etoscs with SOC
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Hello, to resolve the conflict in data.py, i merged with the master branch. This will introduce a lot of commits, but essentially the only lines changing that is relevant is the change in data.py line 170-171 which changes the name and attribute path for the rotational constants related attributes (
rocons -> roconsts, androtemp -> rottemp) and fixes these in the nwchem parser. I realize this is a lot of commits to filter through, so if its too much let me know and I can find a better approach to resolving the conflict. (I am still learning the best way to manage conflicts that are further back in history.)