Merge pull request #1 from jensengrouppsu/pypackage

Pypackage
jensengrouppsu · May 4, 2021 · 1ec83fc · 1ec83fc
2 parents e35874e + ca7b67d
commit 1ec83fc
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diff --git a/__init__.py → chemPackage/__init__.py b/__init__.py → chemPackage/__init__.py
diff --git a/adf/__init__.py → chemPackage/adf/__init__.py b/adf/__init__.py → chemPackage/adf/__init__.py
diff --git a/adf/adf.py → chemPackage/adf/adf.py b/adf/adf.py → chemPackage/adf/adf.py
diff --git a/adf/adfinfo.py → chemPackage/adf/adfinfo.py b/adf/adfinfo.py → chemPackage/adf/adfinfo.py
diff --git a/adf/basis.py → chemPackage/adf/basis.py b/adf/basis.py → chemPackage/adf/basis.py
diff --git a/adf/coordinates.py → chemPackage/adf/coordinates.py b/adf/coordinates.py → chemPackage/adf/coordinates.py
diff --git a/adf/density.py → chemPackage/adf/density.py b/adf/density.py → chemPackage/adf/density.py
diff --git a/adf/dim.py → chemPackage/adf/dim.py b/adf/dim.py → chemPackage/adf/dim.py
diff --git a/adf/errorclassinfo.py → chemPackage/adf/errorclassinfo.py b/adf/errorclassinfo.py → chemPackage/adf/errorclassinfo.py
diff --git a/adf/excitations.py → chemPackage/adf/excitations.py b/adf/excitations.py → chemPackage/adf/excitations.py
diff --git a/adf/fde.py → chemPackage/adf/fde.py b/adf/fde.py → chemPackage/adf/fde.py
diff --git a/adf/input_block.py → chemPackage/adf/input_block.py b/adf/input_block.py → chemPackage/adf/input_block.py
diff --git a/adf/orbitals.py → chemPackage/adf/orbitals.py b/adf/orbitals.py → chemPackage/adf/orbitals.py
diff --git a/adf/polarizability.py → chemPackage/adf/polarizability.py b/adf/polarizability.py → chemPackage/adf/polarizability.py
diff --git a/adf/read_file.py → chemPackage/adf/read_file.py b/adf/read_file.py → chemPackage/adf/read_file.py
diff --git a/adf/technical.py → chemPackage/adf/technical.py b/adf/technical.py → chemPackage/adf/technical.py
diff --git a/adf/vibrations.py → chemPackage/adf/vibrations.py b/adf/vibrations.py → chemPackage/adf/vibrations.py
@@ -56,7 +56,6 @@ def vib_freq(line):
         # (hence the extra brackets) so that append will work
         # properly.
         s += 2
-        print(self.natoms)
         e = s + self.natoms
         m = array([[x.split()[1:4] for x in f[s:e]]],dtype=float)
         try:

diff --git a/charges.py → chemPackage/charges.py b/charges.py → chemPackage/charges.py
diff --git a/chemdata.py → chemPackage/chemdata.py b/chemdata.py → chemPackage/chemdata.py
diff --git a/cheminfo.py → chemPackage/cheminfo.py b/cheminfo.py → chemPackage/cheminfo.py
diff --git a/constants.py → chemPackage/constants.py b/constants.py → chemPackage/constants.py
diff --git a/coords.py → chemPackage/coords.py b/coords.py → chemPackage/coords.py
diff --git a/cubefile.py → chemPackage/cubefile.py b/cubefile.py → chemPackage/cubefile.py
diff --git a/dim/__init__.py → chemPackage/dim/__init__.py b/dim/__init__.py → chemPackage/dim/__init__.py
diff --git a/dim/dim.py → chemPackage/dim/dim.py b/dim/dim.py → chemPackage/dim/dim.py
diff --git a/dim/dimproperties.py → chemPackage/dim/dimproperties.py b/dim/dimproperties.py → chemPackage/dim/dimproperties.py
diff --git a/dim/input_block.py → chemPackage/dim/input_block.py b/dim/input_block.py → chemPackage/dim/input_block.py
diff --git a/dim/read_file.py → chemPackage/dim/read_file.py b/dim/read_file.py → chemPackage/dim/read_file.py
diff --git a/dressedT/__init__.py → chemPackage/dressedT/__init__.py b/dressedT/__init__.py → chemPackage/dressedT/__init__.py
diff --git a/dressedT/amoeba.py → chemPackage/dressedT/amoeba.py b/dressedT/amoeba.py → chemPackage/dressedT/amoeba.py
diff --git a/dressedT/dressed_SES.py → chemPackage/dressedT/dressed_SES.py b/dressedT/dressed_SES.py → chemPackage/dressedT/dressed_SES.py
diff --git a/dressedT/dressed_func.py → chemPackage/dressedT/dressed_func.py b/dressedT/dressed_func.py → chemPackage/dressedT/dressed_func.py
diff --git a/dressedT/dressed_hyperpol.py → chemPackage/dressedT/dressed_hyperpol.py b/dressedT/dressed_hyperpol.py → chemPackage/dressedT/dressed_hyperpol.py
diff --git a/dressedT/dressed_sfg.py → chemPackage/dressedT/dressed_sfg.py b/dressedT/dressed_sfg.py → chemPackage/dressedT/dressed_sfg.py
diff --git a/dressedT/euler_rotation.py → chemPackage/dressedT/euler_rotation.py b/dressedT/euler_rotation.py → chemPackage/dressedT/euler_rotation.py
diff --git a/dressedT/functions.py → chemPackage/dressedT/functions.py b/dressedT/functions.py → chemPackage/dressedT/functions.py
diff --git a/dressedT/gamma_function.py → chemPackage/dressedT/gamma_function.py b/dressedT/gamma_function.py → chemPackage/dressedT/gamma_function.py
diff --git a/dressedT/gaussian_cube.py → chemPackage/dressedT/gaussian_cube.py b/dressedT/gaussian_cube.py → chemPackage/dressedT/gaussian_cube.py
diff --git a/dressedT/geometry.py → chemPackage/dressedT/geometry.py b/dressedT/geometry.py → chemPackage/dressedT/geometry.py
diff --git a/dressedT/progress_bar.py → chemPackage/dressedT/progress_bar.py b/dressedT/progress_bar.py → chemPackage/dressedT/progress_bar.py
diff --git a/dressedT/smoothing.py → chemPackage/dressedT/smoothing.py b/dressedT/smoothing.py → chemPackage/dressedT/smoothing.py
diff --git a/dressedT/translate_tensors.py → chemPackage/dressedT/translate_tensors.py b/dressedT/translate_tensors.py → chemPackage/dressedT/translate_tensors.py
diff --git a/dressedT/vtr.py → chemPackage/dressedT/vtr.py b/dressedT/vtr.py → chemPackage/dressedT/vtr.py
diff --git a/emptyfile.py → chemPackage/emptyfile.py b/emptyfile.py → chemPackage/emptyfile.py
diff --git a/errorclass.py → chemPackage/errorclass.py b/errorclass.py → chemPackage/errorclass.py
diff --git a/errorclassinfo.py → chemPackage/errorclassinfo.py b/errorclassinfo.py → chemPackage/errorclassinfo.py
diff --git a/excite_mo.py → chemPackage/excite_mo.py b/excite_mo.py → chemPackage/excite_mo.py
diff --git a/f2py/.f2py_f2cmap → chemPackage/f2py/.f2py_f2cmap b/f2py/.f2py_f2cmap → chemPackage/f2py/.f2py_f2cmap
diff --git a/f2py/Constants.f90 → chemPackage/f2py/Constants.f90 b/f2py/Constants.f90 → chemPackage/f2py/Constants.f90
diff --git a/f2py/Constants.o → chemPackage/f2py/Constants.o b/f2py/Constants.o → chemPackage/f2py/Constants.o
diff --git a/f2py/Makefile → chemPackage/f2py/Makefile b/f2py/Makefile → chemPackage/f2py/Makefile
diff --git a/f2py/Makefile.orig → chemPackage/f2py/Makefile.orig b/f2py/Makefile.orig → chemPackage/f2py/Makefile.orig
diff --git a/f2py/__init__.py → chemPackage/f2py/__init__.py b/f2py/__init__.py → chemPackage/f2py/__init__.py
diff --git a/f2py/calc_bonds.f90 → chemPackage/f2py/calc_bonds.f90 b/f2py/calc_bonds.f90 → chemPackage/f2py/calc_bonds.f90
diff --git a/f2py/calc_dist.f90 → chemPackage/f2py/calc_dist.f90 b/f2py/calc_dist.f90 → chemPackage/f2py/calc_dist.f90
diff --git a/f2py/constants.mod → chemPackage/f2py/constants.mod b/f2py/constants.mod → chemPackage/f2py/constants.mod
diff --git a/f2py/coordinate_functions.so → chemPackage/f2py/coordinate_functions.so b/f2py/coordinate_functions.so → chemPackage/f2py/coordinate_functions.so
diff --git a/f2py/drawingMath.f90 → chemPackage/f2py/drawingMath.f90 b/f2py/drawingMath.f90 → chemPackage/f2py/drawingMath.f90
diff --git a/f2py/drawingMath.so → chemPackage/f2py/drawingMath.so b/f2py/drawingMath.so → chemPackage/f2py/drawingMath.so
diff --git a/f2py/find_equal.f90 → chemPackage/f2py/find_equal.f90 b/f2py/find_equal.f90 → chemPackage/f2py/find_equal.f90
diff --git a/f2py/minmax_dist.f90 → chemPackage/f2py/minmax_dist.f90 b/f2py/minmax_dist.f90 → chemPackage/f2py/minmax_dist.f90
diff --git a/f2py/rotate.f90 → chemPackage/f2py/rotate.f90 b/f2py/rotate.f90 → chemPackage/f2py/rotate.f90
diff --git a/f2py/tests.so → chemPackage/f2py/tests.so b/f2py/tests.so → chemPackage/f2py/tests.so
diff --git a/f2py/translate.f90 → chemPackage/f2py/translate.f90 b/f2py/translate.f90 → chemPackage/f2py/translate.f90
diff --git a/general.py → chemPackage/general.py b/general.py → chemPackage/general.py
diff --git a/input.py → chemPackage/input.py b/input.py → chemPackage/input.py
diff --git a/nwchem/__init__.py → chemPackage/nwchem/__init__.py b/nwchem/__init__.py → chemPackage/nwchem/__init__.py
diff --git a/nwchem/coordinates.py → chemPackage/nwchem/coordinates.py b/nwchem/coordinates.py → chemPackage/nwchem/coordinates.py
diff --git a/nwchem/dim.py → chemPackage/nwchem/dim.py b/nwchem/dim.py → chemPackage/nwchem/dim.py
diff --git a/nwchem/excitations.py → chemPackage/nwchem/excitations.py b/nwchem/excitations.py → chemPackage/nwchem/excitations.py
diff --git a/nwchem/files.py → chemPackage/nwchem/files.py b/nwchem/files.py → chemPackage/nwchem/files.py
diff --git a/nwchem/input_block.py → chemPackage/nwchem/input_block.py b/nwchem/input_block.py → chemPackage/nwchem/input_block.py
diff --git a/nwchem/mo_numbers.py → chemPackage/nwchem/mo_numbers.py b/nwchem/mo_numbers.py → chemPackage/nwchem/mo_numbers.py
diff --git a/nwchem/nwchem.py → chemPackage/nwchem/nwchem.py b/nwchem/nwchem.py → chemPackage/nwchem/nwchem.py
diff --git a/nwchem/nwchemdevinfo.py → chemPackage/nwchem/nwchemdevinfo.py b/nwchem/nwchemdevinfo.py → chemPackage/nwchem/nwchemdevinfo.py
diff --git a/nwchem/nwcheminfo.py → chemPackage/nwchem/nwcheminfo.py b/nwchem/nwcheminfo.py → chemPackage/nwchem/nwcheminfo.py
diff --git a/nwchem/opticalrotation.py → chemPackage/nwchem/opticalrotation.py b/nwchem/opticalrotation.py → chemPackage/nwchem/opticalrotation.py
diff --git a/nwchem/orbitals.py → chemPackage/nwchem/orbitals.py b/nwchem/orbitals.py → chemPackage/nwchem/orbitals.py
diff --git a/nwchem/polarizability.py → chemPackage/nwchem/polarizability.py b/nwchem/polarizability.py → chemPackage/nwchem/polarizability.py
diff --git a/nwchem/read_file.py → chemPackage/nwchem/read_file.py b/nwchem/read_file.py → chemPackage/nwchem/read_file.py
diff --git a/nwchem/technical.py → chemPackage/nwchem/technical.py b/nwchem/technical.py → chemPackage/nwchem/technical.py
diff --git a/nwchem/vibrations.py → chemPackage/nwchem/vibrations.py b/nwchem/vibrations.py → chemPackage/nwchem/vibrations.py
diff --git a/pol.py → chemPackage/pol.py b/pol.py → chemPackage/pol.py
diff --git a/povedit.py → chemPackage/povedit.py b/povedit.py → chemPackage/povedit.py
diff --git a/povexport.py → chemPackage/povexport.py b/povexport.py → chemPackage/povexport.py
diff --git a/raman_IR.py → chemPackage/raman_IR.py b/raman_IR.py → chemPackage/raman_IR.py
diff --git a/tdspec/__init__.py → chemPackage/tdspec/__init__.py b/tdspec/__init__.py → chemPackage/tdspec/__init__.py
diff --git a/tdspec/input_block.py → chemPackage/tdspec/input_block.py b/tdspec/input_block.py → chemPackage/tdspec/input_block.py
diff --git a/tdspec/polarizability.py → chemPackage/tdspec/polarizability.py b/tdspec/polarizability.py → chemPackage/tdspec/polarizability.py
diff --git a/tdspec/read_file.py → chemPackage/tdspec/read_file.py b/tdspec/read_file.py → chemPackage/tdspec/read_file.py
diff --git a/tdspec/tdspec.py → chemPackage/tdspec/tdspec.py b/tdspec/tdspec.py → chemPackage/tdspec/tdspec.py
diff --git a/tdspec/tdspecproperties.py → chemPackage/tdspec/tdspecproperties.py b/tdspec/tdspecproperties.py → chemPackage/tdspec/tdspecproperties.py
diff --git a/f2py/__init__.pyc b/f2py/__init__.pyc
diff --git a/setup.py b/setup.py
@@ -0,0 +1,28 @@
+from setuptools import setup
+
+setup(
+    name='chemPackage',
+    version='1.1.0',
+    description='Python package for interacting with data from quantum chemistry programs',
+    url='https://github.com/jensengrouppsu/chemPackage',
+    author='Jensen Research Group',
+    author_email='[email protected]',
+    license='GPL v3.0',
+    packages=['chemPackage',
+              'chemPackage.adf',
+              'chemPackage.dim',
+              'chemPackage.dressedT',
+              'chemPackage.f2py',
+              'chemPackage.nwchem',
+              'chemPackage.tdspec'],
+    install_requires=['numpy',
+                      'natsort',
+                      ],
+    classifiers=['Development Status :: 1 - Planning',
+                 'Intended Audience :: Science/Research',
+                 'License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)',
+                 'Natural Language :: English',
+                 'Programming Language :: Python :: 3,',
+                 'Topic :: Scientific/Engineering :: Chemistry',
+                 'Topic :: Scientific/Engineering :: Physics',],
+)