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updated doc pages and README files

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This commit is contained in:
Steve Plimpton
2023-02-24 13:32:58 -07:00
parent de98704e1e
commit 37d6014f40
7 changed files with 168 additions and 128 deletions
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2
examples/QUANTUM/PySCF/pyscf_mdi.py
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@ -192,7 +192,7 @@ def mdi_engine(other_options):
mdi.MDI_Register_Command("@DEFAULT","<PE")
mdi.MDI_Register_Command("@DEFAULT","<FORCES")
mdi.MDI_Register_Command("@DEFAULT","<LATTICE_FORCES")
mdi.MDI_Register_Command("@DEFAULT","<STRESS")
#mdi.MDI_Register_Command("@DEFAULT","<STRESS")
mdi.MDI_Register_Command("@DEFAULT","<CHARGES")
# one-time operation to establish a connection with the driver