├── .gitignore ├── LICENSE ├── README.md ├── SUPPORT.md ├── dftd3 ├── __init__.py ├── __main__.py ├── dftd3.py └── pars.py ├── examples ├── CH3F2TS.log ├── CH3F2TS_reald3 ├── formic_acid_dimer.log ├── formic_acid_dimer.pdb ├── formic_acid_dimer.sdf └── formic_acid_dimer.xyz └── pyDFTD3_banner.png /.gitignore: -------------------------------------------------------------------------------- 1 | *.pyc 2 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/pyDFTD3/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/pyDFTD3/HEAD/README.md -------------------------------------------------------------------------------- /SUPPORT.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/pyDFTD3/HEAD/SUPPORT.md -------------------------------------------------------------------------------- /dftd3/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /dftd3/__main__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/pyDFTD3/HEAD/dftd3/__main__.py -------------------------------------------------------------------------------- /dftd3/dftd3.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/pyDFTD3/HEAD/dftd3/dftd3.py -------------------------------------------------------------------------------- /dftd3/pars.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/pyDFTD3/HEAD/dftd3/pars.py -------------------------------------------------------------------------------- /examples/CH3F2TS.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/pyDFTD3/HEAD/examples/CH3F2TS.log -------------------------------------------------------------------------------- /examples/CH3F2TS_reald3: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/pyDFTD3/HEAD/examples/CH3F2TS_reald3 -------------------------------------------------------------------------------- /examples/formic_acid_dimer.log: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/pyDFTD3/HEAD/examples/formic_acid_dimer.log -------------------------------------------------------------------------------- /examples/formic_acid_dimer.pdb: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/pyDFTD3/HEAD/examples/formic_acid_dimer.pdb -------------------------------------------------------------------------------- /examples/formic_acid_dimer.sdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/pyDFTD3/HEAD/examples/formic_acid_dimer.sdf -------------------------------------------------------------------------------- /examples/formic_acid_dimer.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/pyDFTD3/HEAD/examples/formic_acid_dimer.xyz -------------------------------------------------------------------------------- /pyDFTD3_banner.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/patonlab/pyDFTD3/HEAD/pyDFTD3_banner.png --------------------------------------------------------------------------------