Q-Chem initial_hessian handling#3346
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samblau wants to merge 32 commits intomaterialsproject:masterfrom
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Q-Chem initial_hessian handling#3346samblau wants to merge 32 commits intomaterialsproject:masterfrom
samblau wants to merge 32 commits intomaterialsproject:masterfrom
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# Conflicts: # pymatgen/io/qchem/sets.py
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was this accidentally left in draft mode? |
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Thanks for your contribution. However, we have moved this to pymatgen-core. Please resubmit a PR there when ready. |
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Small change to sets.py to better handle initial hessian for new geometry optimizer
Still need to add a test to go along with it