Code

Use PYSCF for PCM calculations#68

Code

Merged

leucinw merged 13 commits intoTinkerTools:masterTinkerTools/poltype2:masterfrom TimotheMelin:add_pyscf_implicit_solventTimotheMelin/poltype2:add_pyscf_implicit_solventCopy head branch name to clipboardFeb 6, 2025

+706-20

Commits

Commits on Jan 21, 2025

• First commit to make sure where PCM is being used

  TimotheMelin

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  51b235f

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Commits on Jan 22, 2025

• Add comment to narrow down where the optimization is run and done

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  66a8446

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• Add code to write PySCF inputs file

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  18c9b98

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• Create the command to run PySCF

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  a333948

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Commits on Jan 23, 2025

• Add code to run pyscf in Poltype, and add error handler conditions

  TimotheMelin

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• Save work

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Commits on Jan 24, 2025

• Remove debug print and finish optimization part with PySCF

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  9650377

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• Strat to work on fragment torsion qm optimization

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Commits on Jan 27, 2025

• Add code to do frag opt with PySCf if DFt is requested as torsoptmethod

  TimotheMelin

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  7e1a10e

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• Add code to run SP with PYSCF for torsion scan

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Commits on Jan 28, 2025

• Clean up all the debug print and sys.exit

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  d6496bb

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• Comment new python files, function and classes

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  f0ebf3a

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• Add hartree to kcal/mol conversion for pyscf SP

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