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Relaxation of Molecular Charges - v0.0.1

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This commit is contained in:
Vitor Hideyoshi
2022-08-12 09:17:37 -03:00
parent ab996196d4
commit 6fcdb0919f
9 changed files with 274 additions and 289 deletions
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8
diceplayer/DPpack/External/Dice.py vendored
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@@ -158,7 +158,7 @@ class Dice:
fh.write("ljname = {}\n".format(self.ljname))
fh.write("outname = {}\n".format(self.outname))
string = " ".join(str(x) for x in self.step.nmol)
string = " ".join(str(x) for x in self.nmol)
fh.write("nmol = {}\n".format(string))
fh.write("dens = {}\n".format(self.dens))
@@ -197,7 +197,7 @@ class Dice:
fh.write("ljname = {}\n".format(self.ljname))
fh.write("outname = {}\n".format(self.outname))
string = " ".join(str(x) for x in self.step.nmol)
string = " ".join(str(x) for x in self.nmol)
fh.write("nmol = {}\n".format(string))
fh.write("dens = {}\n".format(self.dens))
@@ -229,7 +229,7 @@ class Dice:
fh.write("ljname = {}\n".format(self.ljname))
fh.write("outname = {}\n".format(self.outname))
string = " ".join(str(x) for x in self.step.nmol)
string = " ".join(str(x) for x in self.nmol)
fh.write("nmol = {}\n".format(string))
fh.write("press = {}\n".format(self.press))
@@ -268,7 +268,7 @@ class Dice:
fh.write("ljname = {}\n".format(self.ljname))
fh.write("outname = {}\n".format(self.outname))
string = " ".join(str(x) for x in self.step.nmol)
string = " ".join(str(x) for x in self.nmol)
fh.write("nmol = {}\n".format(string))
fh.write("press = {}\n".format(self.press))