{"push_id":553507539,"size":10,"distinct_size":10,"ref":"refs/heads/nwchem","head":"be7c4a8c33daef2fb1811e886c13edf94f9aaaf4","before":"ddaf2fe77605800a6911431b552c21b2b45f193d","commits":[{"sha":"ba704fd1db7225aa627e8774169679d21ce49cdf","author":{"email":"080076a3549974e0a4c89a6b6c62aa77b396de0e@gmail.com","name":"Pierre Bhoorasingh"},"message":"Changes by gmagoon to ccLib's gaussianparser.py","distinct":true,"url":"https://api.github.com/repos/pierrelb/RMG-Py/commits/ba704fd1db7225aa627e8774169679d21ce49cdf"},{"sha":"0c728189a4e08d1a05266081b364d77ea54b5c30","author":{"email":"080076a3549974e0a4c89a6b6c62aa77b396de0e@gmail.com","name":"Pierre Bhoorasingh"},"message":"Change by gmagoon to handle no value for Maximum Force\n\nMaybe this should be modified. As shown in the commit, the\nvalue can be '********', hence the need for the change. Maybe\nwe should keep both, check if the value is '********' and use\nchanges by `gmagoon`, else go with the ccLib change. For now, I'll\njust leave it.","distinct":true,"url":"https://api.github.com/repos/pierrelb/RMG-Py/commits/0c728189a4e08d1a05266081b364d77ea54b5c30"},{"sha":"1dc3acdaf7a3886d8fb3e2031606bfde1106039a","author":{"email":"080076a3549974e0a4c89a6b6c62aa77b396de0e@gmail.com","name":"Pierre Bhoorasingh"},"message":"Removed O with an umlaut from cclib.\n\nWe need to add stuff to use this. Not necessary.","distinct":true,"url":"https://api.github.com/repos/pierrelb/RMG-Py/commits/1dc3acdaf7a3886d8fb3e2031606bfde1106039a"},{"sha":"9c16113e242a0cafe51ef5846e48db39a35f1bfa","author":{"email":"080076a3549974e0a4c89a6b6c62aa77b396de0e@gmail.com","name":"Pierre Bhoorasingh"},"message":"Added attributes used by QMTP and QMKin","distinct":true,"url":"https://api.github.com/repos/pierrelb/RMG-Py/commits/9c16113e242a0cafe51ef5846e48db39a35f1bfa"},{"sha":"27221360bf1adfee22e9f1b18ef9c554eda7acfa","author":{"email":"080076a3549974e0a4c89a6b6c62aa77b396de0e@gmail.com","name":"Pierre Bhoorasingh"},"message":"Added the parameters to nwchemparser.py\n\nAlso some corrections to the nwchemparser are included.","distinct":true,"url":"https://api.github.com/repos/pierrelb/RMG-Py/commits/27221360bf1adfee22e9f1b18ef9c554eda7acfa"},{"sha":"d391d39cdd1a35be5d4e1d0b13443efa7fbc99b9","author":{"email":"080076a3549974e0a4c89a6b6c62aa77b396de0e@gmail.com","name":"Pierre Bhoorasingh"},"message":"Update qm.main to include nwchem for QMTP","distinct":true,"url":"https://api.github.com/repos/pierrelb/RMG-Py/commits/d391d39cdd1a35be5d4e1d0b13443efa7fbc99b9"},{"sha":"0a64111d6c728aacc946a2b3193ab0588752444b","author":{"email":"080076a3549974e0a4c89a6b6c62aa77b396de0e@gmail.com","name":"Pierre Bhoorasingh"},"message":"Update qm/molecule with \"new\" methods from RMG\n\nThe getRadicalCount method is pretty old now, but it wasn't\nupdated here. Instead of going through the list of atoms, we\njust call it to get the rad number.\n\nAlso, updated the default folders method. The previous code\nwould set the scratch and permanent folders to be the same.","distinct":true,"url":"https://api.github.com/repos/pierrelb/RMG-Py/commits/0a64111d6c728aacc946a2b3193ab0588752444b"},{"sha":"b0de305937ecb2354e767abc55cc5bc73769e3d7","author":{"email":"080076a3549974e0a4c89a6b6c62aa77b396de0e@gmail.com","name":"Pierre Bhoorasingh"},"message":"Started the qm/nwchem.py file\n\nThis has been tested for QMTP. More methods can be added\nlater, but for now simple HF is here.","distinct":true,"url":"https://api.github.com/repos/pierrelb/RMG-Py/commits/b0de305937ecb2354e767abc55cc5bc73769e3d7"},{"sha":"1d7d45d948d4c9be3958b897968fb49fc4f8bbba","author":{"email":"080076a3549974e0a4c89a6b6c62aa77b396de0e@gmail.com","name":"Pierre Bhoorasingh"},"message":"Clean up qm kinetics for nwchem\n\nAlso corrected the passing of the TS database. The thinking\non this may change, but for now the transition states database\nis passed to the method. This avoids any second loading of the\ndatabase if the method is called via RMG.","distinct":true,"url":"https://api.github.com/repos/pierrelb/RMG-Py/commits/1d7d45d948d4c9be3958b897968fb49fc4f8bbba"},{"sha":"be7c4a8c33daef2fb1811e886c13edf94f9aaaf4","author":{"email":"080076a3549974e0a4c89a6b6c62aa77b396de0e@gmail.com","name":"Pierre Bhoorasingh"},"message":"Begin setup of TS searches using nwchem\n\nTLDR: Direct and NEB methods are partially available. Can\ndo the TS search, but the validation, and some general\ncode housekeeping is required.\n\nFor now, the NEB search can be done using nwchem. The\nsubsequent steps need to be finished, but not much\nneeds to be done there (no IRC since NEB is a path\nanalysis method).\n\nThe direct method needs testing and more work. The estimate\nis currently used RDKit (no pre-optimization as I haven't figured\nout how to freeze atoms yet), which is then optimized. The IRC is\nimplemented and should run, but is not tested as yet.","distinct":true,"url":"https://api.github.com/repos/pierrelb/RMG-Py/commits/be7c4a8c33daef2fb1811e886c13edf94f9aaaf4"}]}