├── LICENSE ├── PKG-INFO ├── README.md ├── SOURCES.txt ├── dependency_links.txt ├── entry_points.txt ├── requires.txt ├── src └── openmechanochem.py ├── test ├── 1EFEI │ ├── 1EFEI_Hydrogen_0.0nN.traj │ ├── 1EFEI_Hydrogen_0.5nN.traj │ ├── 1EFEI_Hydrogen_1.0nN.traj │ ├── 1EFEI_Hydrogen_1.5nN.traj │ ├── 1EFEI_Hydrogen_10.0nN.traj │ ├── 1EFEI_Hydrogen_2.0nN.traj │ ├── 1EFEI_Hydrogen_2.5nN.traj │ ├── 1EFEI_Hydrogen_3.0nN.traj │ ├── 1EFEI_Hydrogen_3.5nN.traj │ ├── 1EFEI_Hydrogen_4.0nN.traj │ ├── 1EFEI_Hydrogen_4.5nN.traj │ ├── 1EFEI_Hydrogen_5.0nN.traj │ ├── 1EFEI_Hydrogen_5.5nN.traj │ ├── 1EFEI_Hydrogen_6.0nN.traj │ ├── 1EFEI_Hydrogen_6.5nN.traj │ ├── 1EFEI_Hydrogen_7.0nN.traj │ ├── 1EFEI_Hydrogen_7.5nN.traj │ ├── 1EFEI_Hydrogen_8.0nN.traj │ ├── 1EFEI_Hydrogen_8.5nN.traj │ ├── 1EFEI_Hydrogen_9.0nN.traj │ ├── 1EFEI_Hydrogen_9.5nN.traj │ ├── hydrogen.xyz │ └── test_EFEI.py └── 2FMPES │ ├── 2FMPES_Hydrogen_0.0nN.traj │ ├── 2FMPES_Hydrogen_0.5nN.traj │ ├── 2FMPES_Hydrogen_1.0nN.traj │ ├── 2FMPES_Hydrogen_1.5nN.traj │ ├── 2FMPES_Hydrogen_10.0nN.traj │ ├── 2FMPES_Hydrogen_2.0nN.traj │ ├── 2FMPES_Hydrogen_2.5nN.traj │ ├── 2FMPES_Hydrogen_3.0nN.traj │ ├── 2FMPES_Hydrogen_3.5nN.traj │ ├── 2FMPES_Hydrogen_4.0nN.traj │ ├── 2FMPES_Hydrogen_4.5nN.traj │ ├── 2FMPES_Hydrogen_5.0nN.traj │ ├── 2FMPES_Hydrogen_5.5nN.traj │ ├── 2FMPES_Hydrogen_6.0nN.traj │ ├── 2FMPES_Hydrogen_6.5nN.traj │ ├── 2FMPES_Hydrogen_7.0nN.traj │ ├── 2FMPES_Hydrogen_7.5nN.traj │ ├── 2FMPES_Hydrogen_8.0nN.traj │ ├── 2FMPES_Hydrogen_8.5nN.traj │ ├── 2FMPES_Hydrogen_9.0nN.traj │ ├── 2FMPES_Hydrogen_9.5nN.traj │ ├── hydrogen.xyz │ └── test_FMPES.py └── top_level.txt /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/LICENSE -------------------------------------------------------------------------------- /PKG-INFO: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/PKG-INFO -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/README.md -------------------------------------------------------------------------------- /SOURCES.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/SOURCES.txt -------------------------------------------------------------------------------- /dependency_links.txt: -------------------------------------------------------------------------------- 1 | 2 | -------------------------------------------------------------------------------- /entry_points.txt: -------------------------------------------------------------------------------- 1 | [console_scripts] 2 | mycli = OpenMechanochem:cli 3 | 4 | -------------------------------------------------------------------------------- /requires.txt: -------------------------------------------------------------------------------- 1 | ase 2 | numpy 3 | -------------------------------------------------------------------------------- /src/openmechanochem.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/src/openmechanochem.py -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_0.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_0.0nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_0.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_0.5nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_1.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_1.0nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_1.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_1.5nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_10.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_10.0nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_2.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_2.0nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_2.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_2.5nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_3.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_3.0nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_3.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_3.5nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_4.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_4.0nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_4.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_4.5nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_5.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_5.0nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_5.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_5.5nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_6.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_6.0nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_6.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_6.5nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_7.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_7.0nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_7.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_7.5nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_8.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_8.0nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_8.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_8.5nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_9.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_9.0nN.traj -------------------------------------------------------------------------------- /test/1EFEI/1EFEI_Hydrogen_9.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/1EFEI_Hydrogen_9.5nN.traj -------------------------------------------------------------------------------- /test/1EFEI/hydrogen.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/hydrogen.xyz -------------------------------------------------------------------------------- /test/1EFEI/test_EFEI.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/1EFEI/test_EFEI.py -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_0.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_0.0nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_0.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_0.5nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_1.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_1.0nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_1.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_1.5nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_10.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_10.0nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_2.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_2.0nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_2.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_2.5nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_3.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_3.0nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_3.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_3.5nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_4.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_4.0nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_4.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_4.5nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_5.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_5.0nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_5.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_5.5nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_6.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_6.0nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_6.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_6.5nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_7.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_7.0nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_7.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_7.5nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_8.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_8.0nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_8.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_8.5nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_9.0nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_9.0nN.traj -------------------------------------------------------------------------------- /test/2FMPES/2FMPES_Hydrogen_9.5nN.traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/2FMPES_Hydrogen_9.5nN.traj -------------------------------------------------------------------------------- /test/2FMPES/hydrogen.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/hydrogen.xyz -------------------------------------------------------------------------------- /test/2FMPES/test_FMPES.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/danjodc/OpenMechanochem/HEAD/test/2FMPES/test_FMPES.py -------------------------------------------------------------------------------- /top_level.txt: -------------------------------------------------------------------------------- 1 | OpenMechanochem 2 | --------------------------------------------------------------------------------