├── DIAS_analysis.py ├── DIAS_inputparser.py ├── DIAS_reduce_reorder.py ├── LICENSE ├── README.md ├── autoDIAS.py ├── input_example.inp ├── old └── test_autofrag.py ├── plotting_examples ├── 2D_print.py └── IRC_print.py └── requirements.txt /DIAS_analysis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dsvatunek/autoDIAS/HEAD/DIAS_analysis.py -------------------------------------------------------------------------------- /DIAS_inputparser.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dsvatunek/autoDIAS/HEAD/DIAS_inputparser.py -------------------------------------------------------------------------------- /DIAS_reduce_reorder.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dsvatunek/autoDIAS/HEAD/DIAS_reduce_reorder.py -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dsvatunek/autoDIAS/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dsvatunek/autoDIAS/HEAD/README.md -------------------------------------------------------------------------------- /autoDIAS.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dsvatunek/autoDIAS/HEAD/autoDIAS.py -------------------------------------------------------------------------------- /input_example.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dsvatunek/autoDIAS/HEAD/input_example.inp -------------------------------------------------------------------------------- /old/test_autofrag.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dsvatunek/autoDIAS/HEAD/old/test_autofrag.py -------------------------------------------------------------------------------- /plotting_examples/2D_print.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dsvatunek/autoDIAS/HEAD/plotting_examples/2D_print.py -------------------------------------------------------------------------------- /plotting_examples/IRC_print.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/dsvatunek/autoDIAS/HEAD/plotting_examples/IRC_print.py -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- 1 | numpy 2 | matplotlib 3 | --------------------------------------------------------------------------------