LCPQ/resultsFile
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First working release for Python3

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This commit is contained in:
Anthony Scemama 2020-02-12 21:10:22 +01:00
parent 806544a778
commit 698a592251
6 changed files with 9 additions and 59 deletions
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4
resultsFile/Modules/gamessFile.py
View File

@ -1171,12 +1171,12 @@ class gamessFile(resultsFile.resultsFileX):
def get_num_alpha(self):
if self._num_alpha is None:
self._num_alpha = (self.num_elec + self.multiplicity-1)/2
self._num_alpha = (self.num_elec + self.multiplicity-1)//2
return self._num_alpha
def get_num_beta(self):
if self._num_beta is None:
self._num_beta = (self.num_elec - self.multiplicity+1)/2
self._num_beta = (self.num_elec - self.multiplicity+1)//2
return self._num_beta
def get_determinants_mo_type(self):

6
resultsFile/Modules/gaussianFile.py
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@ -532,7 +532,7 @@ class gaussianFile(resultsFile.resultsFileX):
self.find_next_string(" 1 2")
posend[index] = []
posend[index].append(self._pos)
end = self._pos + (4+len(self.basis))/5 * ( len(self.basis) + 3 )
end = self._pos + (4+len(self.basis))//5 * ( len(self.basis) + 3 )
posend[index].append(end)
if method.startswith("U"):
self.find_string("Beta Molecular Orbital Coefficients")
@ -541,7 +541,7 @@ class gaussianFile(resultsFile.resultsFileX):
self.find_next_string(" 1 2")
posend[index] = []
posend[index].append(self._pos)
end = self._pos + (4+len(self.basis))/5 * ( len(self.basis) + 3 )
end = self._pos + (4+len(self.basis))//5 * ( len(self.basis) + 3 )
posend[index].append(end)
except IndexError:
pass
@ -552,7 +552,7 @@ class gaussianFile(resultsFile.resultsFileX):
self.find_next_string(" 1 2")
posend[index] = []
posend[index].append(self._pos)
end = self._pos + (4+len(self.basis))/5 * ( len(self.basis) + 2 )
end = self._pos + (4+len(self.basis))//5 * ( len(self.basis) + 2 )
posend[index].append(end)
except IndexError:
pass

2
resultsFile/Modules/wfnFile.py
View File

@ -218,7 +218,7 @@ class wfnFile(resultsFile.resultsFileX):
def get_num_beta(self):
if self._num_beta is None:
self._num_beta = self.num_elec/2
self._num_beta = self.num_elec//2
return self._num_beta
def get_determinants_mo_type(self):

4
resultsFile/Modules/xmvbFile.py
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@ -620,12 +620,12 @@ class xmvbFile(resultsFile.resultsFileX):
def get_num_alpha(self):
if self._num_alpha is None:
self._num_alpha = self.num_elec/2 + (self.multiplicity-1)/2
self._num_alpha = self.num_elec//2 + (self.multiplicity-1)//2
return self._num_alpha
def get_num_beta(self):
if self._num_beta is None:
self._num_beta = self.num_elec/2 - (self.multiplicity-1)/2
self._num_beta = self.num_elec//2 - (self.multiplicity-1)//2
return self._num_beta
def get_determinants_mo_type(self):

1
resultsFile/__init__.py
View File

@ -298,6 +298,7 @@ class resultsFileX(object):
for mo in mo_sets[motype]:
newvec = []
vec = mo.vector
print(mo.vector)
for i,w in zip(map,weight):
newvec.append(vec[i]*w)
mo.vector = newvec

51
resultsFile/lib/cython_setup
View File

@ -1,51 +0,0 @@
#!/usr/bin/python
# resultsFile is a library which allows to read output files of quantum
# chemistry codes and write input files.
# Copyright (C) 2007 Anthony SCEMAMA
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License along
# with this program; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
# Anthony Scemama
# LCPQ - IRSAMC
# Universite Paul Sabatier
# 118, route de Narbonne
# 31062 Toulouse Cedex 4
# scemama@irsamc.ups-tlse.fr
from distutils.core import setup
from distutils.extension import Extension
from Cython.Distutils import build_ext
"""
./cython_setup build_ext --inplace
"""
ext_modules = [Extension("lib_cython", ["lib_cython.pyx"])]
import os
setup(name="resultsFile",
version=os.getenv("VERSION","1.0"),
author="Anthony Scemama",
author_email="scemama@irsamc.ups-tlse.fr",
license="gpl-license",
description="Module for I/O on Quantum Chemistry files.",
packages=["resultsFile","resultsFile.lib","resultsFile.Modules"],
cmdclass = {'build_ext': build_ext},
ext_modules = ext_modules
)