ldgibson / mdstates / 168

Builds Branch Commit Type Ran Committer Via Coverage
168 ReactionOperator fixed flake8 error push ldgibson travis-ci pending completion
167 ReactionOperator BEMatrix is now hashable. push ldgibson travis-ci pending completion
166 ReactionOperator added a commented out section for asserting that atom_list length matches the size of the matrix. push ldgibson travis-ci pending completion
165 ReactionOperator added charge to the molecule in the test save file. push ldgibson travis-ci pending completion
164 ReactionOperator fixed unit tests to pull from the "structures" DataFrame push ldgibson travis-ci pending completion
163 ReactionOperator fixed indexing in test_get_BEMatrices* push ldgibson travis-ci pending completion
161 master added a check in get_structures() to see if there already exists a "structures" DataFrame. If there already exists one, it moves on to the next replica. push ldgibson travis-ci pending completion
160 master changed load() method such that it can be executed multiple times to load in multiple files. push ldgibson travis-ci pending completion
159 master Merge pull request #10 from ldgibson/ckpt Added ability to save the results of processed trajectories push web-flow travis-ci pending completion
158 ckpt changed cmat_to_structure to return the rdkit molecule with explicit hydrogens and added an argument "with_hydrogens" to build_molecule to return the molecule with or without hydrogens Pull #10 web-flow travis-ci pending completion
157 ckpt changed cmat_to_structure to return the rdkit molecule with explicit hydrogens and added an argument "with_hydrogens" to build_molecule to return the molecule with or without hydrogens push ldgibson travis-ci pending completion
154 ckpt added TODOs to the top of core.py regarding what is stored in smiles dictionary of replica and restructuring the replica attribute push ldgibson travis-ci pending completion
153 ckpt Settling merge conflict where _build_all_networks() has tree_depth as an argument now push ldgibson travis-ci pending completion
148 ReactionOperator added incomplete unit test for get_reaction_operators() push ldgibson travis-ci pending completion
145 master added ability to change graphviz layout when using "build_From_load(...)" push ldgibson travis-ci pending completion