diff --git a/__init__.py b/chemPackage/__init__.py similarity index 100% rename from __init__.py rename to chemPackage/__init__.py diff --git a/adf/__init__.py b/chemPackage/adf/__init__.py similarity index 100% rename from adf/__init__.py rename to chemPackage/adf/__init__.py diff --git a/adf/adf.py b/chemPackage/adf/adf.py similarity index 100% rename from adf/adf.py rename to chemPackage/adf/adf.py diff --git a/adf/adfinfo.py b/chemPackage/adf/adfinfo.py similarity index 100% rename from adf/adfinfo.py rename to chemPackage/adf/adfinfo.py diff --git a/adf/basis.py b/chemPackage/adf/basis.py similarity index 100% rename from adf/basis.py rename to chemPackage/adf/basis.py diff --git a/adf/coordinates.py b/chemPackage/adf/coordinates.py similarity index 100% rename from adf/coordinates.py rename to chemPackage/adf/coordinates.py diff --git a/adf/density.py b/chemPackage/adf/density.py similarity index 100% rename from adf/density.py rename to chemPackage/adf/density.py diff --git a/adf/dim.py b/chemPackage/adf/dim.py similarity index 100% rename from adf/dim.py rename to chemPackage/adf/dim.py diff --git a/adf/errorclassinfo.py b/chemPackage/adf/errorclassinfo.py similarity index 100% rename from adf/errorclassinfo.py rename to chemPackage/adf/errorclassinfo.py diff --git a/adf/excitations.py b/chemPackage/adf/excitations.py similarity index 100% rename from adf/excitations.py rename to chemPackage/adf/excitations.py diff --git a/adf/fde.py b/chemPackage/adf/fde.py similarity index 100% rename from adf/fde.py rename to chemPackage/adf/fde.py diff --git a/adf/input_block.py b/chemPackage/adf/input_block.py similarity index 100% rename from adf/input_block.py rename to chemPackage/adf/input_block.py diff --git a/adf/orbitals.py b/chemPackage/adf/orbitals.py similarity index 100% rename from adf/orbitals.py rename to chemPackage/adf/orbitals.py diff --git a/adf/polarizability.py b/chemPackage/adf/polarizability.py similarity index 100% rename from adf/polarizability.py rename to chemPackage/adf/polarizability.py diff --git a/adf/read_file.py b/chemPackage/adf/read_file.py similarity index 100% rename from adf/read_file.py rename to chemPackage/adf/read_file.py diff --git a/adf/technical.py b/chemPackage/adf/technical.py similarity index 100% rename from adf/technical.py rename to chemPackage/adf/technical.py diff --git a/adf/vibrations.py b/chemPackage/adf/vibrations.py similarity index 99% rename from adf/vibrations.py rename to chemPackage/adf/vibrations.py index cf99f9e..ef7389f 100644 --- a/adf/vibrations.py +++ b/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 b/chemPackage/charges.py similarity index 100% rename from charges.py rename to chemPackage/charges.py diff --git a/chemdata.py b/chemPackage/chemdata.py similarity index 100% rename from chemdata.py rename to chemPackage/chemdata.py diff --git a/cheminfo.py b/chemPackage/cheminfo.py similarity index 100% rename from cheminfo.py rename to chemPackage/cheminfo.py diff --git a/constants.py b/chemPackage/constants.py similarity index 100% rename from constants.py rename to chemPackage/constants.py diff --git a/coords.py b/chemPackage/coords.py similarity index 100% rename from coords.py rename to chemPackage/coords.py diff --git a/cubefile.py b/chemPackage/cubefile.py similarity index 100% rename from cubefile.py rename to chemPackage/cubefile.py diff --git a/dim/__init__.py b/chemPackage/dim/__init__.py similarity index 100% rename from dim/__init__.py rename to chemPackage/dim/__init__.py diff --git a/dim/dim.py b/chemPackage/dim/dim.py similarity index 100% rename from dim/dim.py rename to chemPackage/dim/dim.py diff --git a/dim/dimproperties.py b/chemPackage/dim/dimproperties.py similarity index 100% rename from dim/dimproperties.py rename to chemPackage/dim/dimproperties.py diff --git a/dim/input_block.py b/chemPackage/dim/input_block.py similarity index 100% rename from dim/input_block.py rename to chemPackage/dim/input_block.py diff --git a/dim/read_file.py b/chemPackage/dim/read_file.py similarity index 100% rename from dim/read_file.py rename to chemPackage/dim/read_file.py diff --git a/dressedT/__init__.py b/chemPackage/dressedT/__init__.py similarity index 100% rename from dressedT/__init__.py rename to chemPackage/dressedT/__init__.py diff --git a/dressedT/amoeba.py b/chemPackage/dressedT/amoeba.py similarity index 100% rename from dressedT/amoeba.py rename to chemPackage/dressedT/amoeba.py diff --git a/dressedT/dressed_SES.py b/chemPackage/dressedT/dressed_SES.py similarity index 100% rename from dressedT/dressed_SES.py rename to chemPackage/dressedT/dressed_SES.py diff --git a/dressedT/dressed_func.py b/chemPackage/dressedT/dressed_func.py similarity index 100% rename from dressedT/dressed_func.py rename to chemPackage/dressedT/dressed_func.py diff --git a/dressedT/dressed_hyperpol.py b/chemPackage/dressedT/dressed_hyperpol.py similarity index 100% rename from dressedT/dressed_hyperpol.py rename to chemPackage/dressedT/dressed_hyperpol.py diff --git a/dressedT/dressed_sfg.py b/chemPackage/dressedT/dressed_sfg.py similarity index 100% rename from dressedT/dressed_sfg.py rename to chemPackage/dressedT/dressed_sfg.py diff --git a/dressedT/euler_rotation.py b/chemPackage/dressedT/euler_rotation.py similarity index 100% rename from dressedT/euler_rotation.py rename to chemPackage/dressedT/euler_rotation.py diff --git a/dressedT/functions.py b/chemPackage/dressedT/functions.py similarity index 100% rename from dressedT/functions.py rename to chemPackage/dressedT/functions.py diff --git a/dressedT/gamma_function.py b/chemPackage/dressedT/gamma_function.py similarity index 100% rename from dressedT/gamma_function.py rename to chemPackage/dressedT/gamma_function.py diff --git a/dressedT/gaussian_cube.py b/chemPackage/dressedT/gaussian_cube.py similarity index 100% rename from dressedT/gaussian_cube.py rename to chemPackage/dressedT/gaussian_cube.py diff --git a/dressedT/geometry.py b/chemPackage/dressedT/geometry.py similarity index 100% rename from dressedT/geometry.py rename to chemPackage/dressedT/geometry.py diff --git a/dressedT/progress_bar.py b/chemPackage/dressedT/progress_bar.py similarity index 100% rename from dressedT/progress_bar.py rename to chemPackage/dressedT/progress_bar.py diff --git a/dressedT/smoothing.py b/chemPackage/dressedT/smoothing.py similarity index 100% rename from dressedT/smoothing.py rename to chemPackage/dressedT/smoothing.py diff --git a/dressedT/translate_tensors.py b/chemPackage/dressedT/translate_tensors.py similarity index 100% rename from dressedT/translate_tensors.py rename to chemPackage/dressedT/translate_tensors.py diff --git a/dressedT/vtr.py 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b/chemPackage/tdspec/input_block.py similarity index 100% rename from tdspec/input_block.py rename to chemPackage/tdspec/input_block.py diff --git a/tdspec/polarizability.py b/chemPackage/tdspec/polarizability.py similarity index 100% rename from tdspec/polarizability.py rename to chemPackage/tdspec/polarizability.py diff --git a/tdspec/read_file.py b/chemPackage/tdspec/read_file.py similarity index 100% rename from tdspec/read_file.py rename to chemPackage/tdspec/read_file.py diff --git a/tdspec/tdspec.py b/chemPackage/tdspec/tdspec.py similarity index 100% rename from tdspec/tdspec.py rename to chemPackage/tdspec/tdspec.py diff --git a/tdspec/tdspecproperties.py b/chemPackage/tdspec/tdspecproperties.py similarity index 100% rename from tdspec/tdspecproperties.py rename to chemPackage/tdspec/tdspecproperties.py diff --git a/f2py/__init__.pyc b/f2py/__init__.pyc deleted file mode 100644 index 873f923..0000000 Binary files a/f2py/__init__.pyc and /dev/null differ diff --git a/setup.py b/setup.py new file mode 100644 index 0000000..cf55b54 --- /dev/null +++ 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='jeff.becca@gmail.com', + 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',], +) \ No 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