{"push_id":1261495634,"size":10,"distinct_size":7,"ref":"refs/heads/ipdev","head":"988bc328008da050188f0a57705c1b64a8f057e8","before":"856404018b778beec7061ff1c0716fd7c5d1d79a","commits":[{"sha":"22f8dfd3d627cd020766117cb5db7a9faa96c80a","author":{"name":"Kutay B. Sezginel","email":"5c0b826a59d64d57022847ed2afcf41230c2bd2a@pitt.edu"},"message":"Updated core database functions, changed variable names.","distinct":false,"url":"https://api.github.com/repos/kbsezginel/IPMOF/commits/22f8dfd3d627cd020766117cb5db7a9faa96c80a"},{"sha":"4c11e34d7d7a9d0ca4670059ca6d39b09df99d1d","author":{"name":"Kutay B. Sezginel","email":"5c0b826a59d64d57022847ed2afcf41230c2bd2a@pitt.edu"},"message":"Added structure info export for rotation, energy, and collision.","distinct":false,"url":"https://api.github.com/repos/kbsezginel/IPMOF/commits/4c11e34d7d7a9d0ca4670059ca6d39b09df99d1d"},{"sha":"68c1096841023402375adb3c76da4866b2c32652","author":{"name":"kbsezginel","email":"5c0b826a59d64d57022847ed2afcf41230c2bd2a@pitt.edu"},"message":"Moved atom list internal methods outside.","distinct":false,"url":"https://api.github.com/repos/kbsezginel/IPMOF/commits/68c1096841023402375adb3c76da4866b2c32652"},{"sha":"5e188d853aebd29094dcb5e092399181f2b93f37","author":{"name":"Kutay B. Sezginel","email":"5c0b826a59d64d57022847ed2afcf41230c2bd2a@pitt.edu"},"message":"Added self_interpenetration parameter to make homo IP optional.\n\n- Added equality and non-equality definitions for MOF class.\n- Updated interpenetration script to check for base_mof in the mof_list\nand remove if self_interpenetration is False.\n- Updated parameters.py to add self_interpenetration where default is True.","distinct":true,"url":"https://api.github.com/repos/kbsezginel/IPMOF/commits/5e188d853aebd29094dcb5e092399181f2b93f37"},{"sha":"7c1a4e7266c639280ef17a9906870cae7564764b","author":{"name":"Kutay B. Sezginel","email":"5c0b826a59d64d57022847ed2afcf41230c2bd2a@pitt.edu"},"message":"Added sim_par and sim_dir files, updated parameter read routine.\n\n- Simulation parameters and directories are now read from ~/sim_par.yaml\nand ~/sim_dir.yaml. If files do not exist default parameters in\n~/ipmof/parameters.py are used.","distinct":true,"url":"https://api.github.com/repos/kbsezginel/IPMOF/commits/7c1a4e7266c639280ef17a9906870cae7564764b"},{"sha":"5d8522c37980f488d46ad20902a6171ee0331b36","author":{"name":"Kutay B. Sezginel","email":"5c0b826a59d64d57022847ed2afcf41230c2bd2a@pitt.edu"},"message":"Energy map is now only returned if export=False.","distinct":true,"url":"https://api.github.com/repos/kbsezginel/IPMOF/commits/5d8522c37980f488d46ad20902a6171ee0331b36"},{"sha":"f5b5f84e693592517e746c95657886b14a053a22","author":{"name":"Kutay B. Sezginel","email":"5c0b826a59d64d57022847ed2afcf41230c2bd2a@pitt.edu"},"message":"Simplified print statement in ipmof_interpenetration.","distinct":true,"url":"https://api.github.com/repos/kbsezginel/IPMOF/commits/f5b5f84e693592517e746c95657886b14a053a22"},{"sha":"7bfbf9d2aadb57f639891449c2c476640760d735","author":{"name":"Kutay B. Sezginel","email":"5c0b826a59d64d57022847ed2afcf41230c2bd2a@pitt.edu"},"message":"Interpenetration now returns all results in a single yaml file.\n\nThe file is structured as follows:\n- results.yaml\n  - Simulation Parameters\n  - Structure Info\n  - Summary\n\nThis allows results file to be easily read for data analysis.\nSample results file:\n\nsimulation_parameters:\n    atom_energy_limit: 3.0\n    core_database: false\n    cut_off: 12\n    energy_map_atom_list: qnd\n    energy_map_type: numpy\n    export_format: xyz\n    export_packed: true\n    export_packed_color: true\n    export_pbc: true\n    export_single: true\n    export_single_color: true\n    export_structures: 5\n    export_summary: true\n    ext_cut_off: 50\n    force_field: uff\n    grid_size: 1\n    rotation_freedom: 30\n    rotation_limit: 1\n    self_interpenetration: true\n    structure_energy_limit: 300.0\n    summary_percent: 5\n---\nstructure_info:\n- {S1: SAHYIK, S2: SAHYIK, Structures: 1}\n-   collision: false\n    energy: -78446.894\n    initial_coordinate: [11.0, 25.0, 12.0]\n    rotation: [0, 90, 0]\n---\nsummary:\n    percent: [0, 5, 10, 15, 20, 25, 30, 35, 40, 45, 50, 55, 60, 65, 70, 75, 80, 85,\n        90, 95, 100]\n    structure_count: [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n        1]\n    trial_count: [0, 382, 764, 1146, 1528, 1910, 2292, 2674, 3056, 3438, 3820, 4202,\n        4584, 4966, 5348, 5730, 6112, 6494, 6876, 7258, 7640]","distinct":true,"url":"https://api.github.com/repos/kbsezginel/IPMOF/commits/7bfbf9d2aadb57f639891449c2c476640760d735"},{"sha":"dd278f8e2394d120607f19e24d81ff6aa26953a8","author":{"name":"Kutay B. Sezginel","email":"5c0b826a59d64d57022847ed2afcf41230c2bd2a@pitt.edu"},"message":"Interpenetration now returns all results in a single yaml file.\n\nThe file is structured as follows:\n- results.yaml\n  - Simulation Parameters\n  - Structure Info\n  - Summary\n\nThis allows results file to be easily read for data analysis.\nSample results file:\n\nsimulation_parameters:\n    atom_energy_limit: 3.0\n    core_database: false\n    cut_off: 12\n    energy_map_atom_list: qnd\n    energy_map_type: numpy\n    export_format: xyz\n    export_packed: true\n    export_packed_color: true\n    export_pbc: true\n    export_single: true\n    export_single_color: true\n    export_structures: 5\n    export_summary: true\n    ext_cut_off: 50\n    force_field: uff\n    grid_size: 1\n    rotation_freedom: 30\n    rotation_limit: 1\n    self_interpenetration: true\n    structure_energy_limit: 300.0\n    summary_percent: 5\n---\nstructure_info:\n- {S1: SAHYIK, S2: SAHYIK, Structures: 1}\n-   collision: false\n    energy: -78446.894\n    initial_coordinate: [11.0, 25.0, 12.0]\n    rotation: [0, 90, 0]\n---\nsummary:\n    percent: [0, 5, 10, 15, 20, 25, 30, 35, 40, 45, 50, 55, 60, 65, 70, 75, 80, 85,\n        90, 95, 100]\n    structure_count: [0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n        1]\n    trial_count: [0, 382, 764, 1146, 1528, 1910, 2292, 2674, 3056, 3438, 3820, 4202,\n        4584, 4966, 5348, 5730, 6112, 6494, 6876, 7258, 7640]","distinct":true,"url":"https://api.github.com/repos/kbsezginel/IPMOF/commits/dd278f8e2394d120607f19e24d81ff6aa26953a8"},{"sha":"988bc328008da050188f0a57705c1b64a8f057e8","author":{"name":"kbsezginel","email":"5c0b826a59d64d57022847ed2afcf41230c2bd2a@pitt.edu"},"message":"Added collision coordinate information to results file.","distinct":true,"url":"https://api.github.com/repos/kbsezginel/IPMOF/commits/988bc328008da050188f0a57705c1b64a8f057e8"}]}
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