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    "info": {
        "author": "Ohkawa Kazufumi",
        "author_email": "kerolinq@gmail.com",
        "bugtrack_url": null,
        "classifiers": [
            "Development Status :: 2 - Pre-Alpha",
            "License :: OSI Approved :: MIT License",
            "Operating System :: MacOS :: MacOS X",
            "Operating System :: POSIX",
            "Programming Language :: Python",
            "Topic :: Scientific/Engineering :: Chemistry"
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        "description": "==========\n pygamess\n==========\n\n`pygamess` is a GAMESS wrapper for Python\n\nRequirements\n------------\n* Python 2.6 or later (not support 3.x)\n* RDKit\n* GAMESS\n\nFeatures\n--------\n* nothing\n\nSetup\n-----\n::\n\n    $ pip install pygamess\n\nset GAMESS_HOME environment in your .bashrc::\n\n    $ export GAMESS_HOME=/usr/local/gamess\n\nBasic Usage\n-----------\n\nsingle point calculation with RDKit\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n\n::\n\n    >>> from pygamess import Gamess\n    >>> from rdkit import Chem\n    >>> from rdkit.Chem import AllChem\n    >>> m = Chem.MolFromSmiles(\"CC\")\n    >>> m = Chem.AddHs(m)\n    >>> AllChem.EmbedMolecule(m)\n    0\n    >>> AllChem.UFFOptimizeMolecule(m,maxIters=200)\n    0\n    >>> g = Gamess()\n    >>> nm = g.run(m)\n    >>> nm.GetProp(\"total_energy\")\n    '-78.302511990200003'\n\noptimize calculation with RDKit\n~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n\nChange run_type::\n\n    >>> from pygamess import Gamess\n    >>> from rdkit import Chem\n    >>> from rdkit.Chem import AllChem\n    >>> m = Chem.MolFromSmiles(\"CC\")\n    >>> m = Chem.AddHs(m)\n    >>> AllChem.EmbedMolecule(m)\n    0\n    >>> AllChem.UFFOptimizeMolecule(m,maxIters=200)\n    0\n    >>> g = Gamess()\n    >>> g.run_type('optimize')\n    >>> optimized_mol = g.run(mol)\n    >>> optimized_mol.GetProp(\"total_energy\")\n    '-78.306179626599999'\n\nchange basis-sets\n~~~~~~~~~~~~~~~~~\n\nChange basis set::\n\n    >>> from pygamess import Gamess\n    >>> from rdkit import Chem\n    >>> from rdkit.Chem import AllChem\n    >>> m = Chem.MolFromSmiles(\"CC\")\n    >>> m = Chem.AddHs(m)\n    >>> AllChem.EmbedMolecule(m)\n    0\n    >>> AllChem.UFFOptimizeMolecule(m,maxIters=200)\n    0\n    >>> g = Gamess()\n    >>> g.run_type = \"optimize\"\n    >>> g.run(m).GetProp(\"total_energy\")\n    '-78.302511907400003'\n    >>> g.basis_set(\"3-21G\")\n    {'gbasis': 'N21', 'ngauss': '3'}\n    >>> g.run(m).GetProp(\"total_energy\")\n    '-78.790442552000002'\n    >>> g.basis_set(\"6-31G\")\n    {'gbasis': 'N31', 'ngauss': '6'}\n    >>> g.run(m).GetProp(\"total_energy\")\n    '-79.194024566899998'\n    >>> g.basis_set(\"6-31G*\")\n    {'gbasis': 'N31', 'ndfunc': '1', 'ngauss': '6'}\n    >>> g.run(m).GetProp(\"total_energy\")\n    '-79.225521673399996'\n    >>> g.basis_set(\"6-31G**\")\n    {'gbasis': 'N31', 'ndfunc': '1', 'npfunc': '1', 'ngauss': '6'}\n    >>> g.run(m).GetProp(\"total_energy\")\n    '-79.235082450899995'\n    \nor edit property of Gamess instance::\n\n    >>> g.basis = {'gbasis': 'sto', 'ngauss': '3'}\n    >>> mol_sto3g = g.run(m)\n    >>> mol_sto3g.GetProp(\"total_energy\")\n    '-78.302511907400003'\n\nprint GAMESS INPUT\n~~~~~~~~~~~~~~~~~~\n\nuse input method::\n\n    >>> g.input(mol)\n\n\nHistory\n-------\n\n0.4.1.1 (2017-09-16)\n~~~~~~~~~~~~~~~~~~\n\n* Update Readme\n\n0.4.1 (2017-09-16)\n~~~~~~~~~~~~~~~~~~\n\n* Bug fixed (coordinates problem)\n\n0.4.0 (2017-09-13)\n~~~~~~~~~~~~~~~~~~\n\n* Change the backend library from openbabel to RDKit\n\n0.3.0 (2012-03-31)\n~~~~~~~~~~~~~~~~~~\n\n* Use internal rungms (default)\n* Added basis_set method(STO-3G,3-21G,6-31G,6-311G,6-31G*,6-31G**,AM1,PM3,MNDO)\n* Constructor can accept options\n* Bug fixed (spin multiplicity)\n\n0.2.2 (2012-03-30)\n~~~~~~~~~~~~~~~~~~\n\n* Added charge settings\n* Method name changed (gamess_input -> input)\n\n0.2.1 (2012-03-23)\n~~~~~~~~~~~~~~~~~~\n\n* Bug fixed (multiplicity setting for pybel) \n* Bug fixed (print error when rungms exec failed)\n* Added document\n\n0.2.0 (2012-03-06)\n~~~~~~~~~~~~~~~~~~\n\n* Run method can accept OBMol and Pybel-Molecule object\n\n0.1.2 (2011-09-23)\n~~~~~~~~~~~~~~~~~~\n\n* Added CIS method (and optimization)\n\n0.1.1 (2011-08-06)\n~~~~~~~~~~~~~~~~~~\n\n* Updated document\n* Semiempical method (AM1, PM3, MNDO)\n* Added statpt option\n* Changed default error print (10 lines)\n\n0.1 (2011-6-25)\n~~~~~~~~~~~~~~~~~~\n* First release\n",
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