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fix MPI issue in PySCF wrapper

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This commit is contained in:
Steve Plimpton
2023-02-15 12:14:38 -07:00
parent 4bf9024c17
commit 76c00fe2ed
5 changed files with 323 additions and 9 deletions
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22
examples/QUANTUM/PySCF/pyscf_mdi.py
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@ -107,8 +107,9 @@ dm_previous = None
# --------------------------------------------
def error(txt):
if me == 0: print("ERROR:",txt)
world.Abort()
if me == 0: print("ERROR:",txt,mpiexists=1)
if mpiexists: world.abort()
sys.exit()
# --------------------------------------------
# process non-MDI options to PySCF
@ -616,10 +617,12 @@ def MDI_Plugin_init_pyscf_mdi(plugin_state):
# --------------------------------------------
if __name__== "__main__":
# mdi_index = index in sys.argv of -mdi
# mdi_option = single arg in quotes that follows -mdi
# other_options = all non-MDI args
mdi_index = -1
mdi_option = ""
other_options = []
@ -630,19 +633,24 @@ if __name__== "__main__":
while iarg < narg:
arg = args[iarg]
if arg == "-mdi" or arg == "--mdi":
mdi_index = iarg
if narg > iarg+1: mdi_option = sys.argv[iarg+1]
else: error("PySCF -mdi argument not provided")
else: error("PySCF -mdi argument not provided",0)
iarg += 1
else: other_options.append(arg)
iarg += 1
if not mdi_option: error("PySCF -mdi option not provided")
if not mdi_option: error("PySCF -mdi option not provided",0)
# remove -mdi and its string from sys.argv
# so that PySCF does not try to process it
sys.argv.pop(mdi_index)
sys.argv.pop(mdi_index)
# disable this mode of MDI coupling for now
# until issue on PySCF side is fixed
error("PySCF does not currently support running as independent executable")
# call MDI_Init with just -mdi option
mdi.MDI_Init(mdi_option)