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Merge pull request #3628 from lammps/fix-mdi-qmmm

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Add a fix mdi/qmmm command for running QMMM via MDI code coupling
This commit is contained in:
Axel Kohlmeyer
2023-03-23 12:33:00 -04:00
committed by GitHub
parent 12e0131abf 667ba0febb
commit ed8b06a756
171 changed files with 33006 additions and 47044 deletions
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doc/utils/sphinx-config/false_positives.txt
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@ -2574,7 +2574,7 @@ nvidia
nvk
nvt
Nwait
nwchem
NWChem
nx
Nx
nxlo
@ -2908,6 +2908,7 @@ PyLammps
pymbar
pymodule
pymol
PySCF
pythonic
pytorch
pyy