stfc / aiida-chemshell / 22669855666

Builds Branch Commit Type Ran Committer Via Coverage
22669855666 main Correctly apply the metadata to both sub jobs in the optimisation workflow and create a process label for vibrational calculations push BTSpeake github
85.15
22669095362 main Fix for auto generated ChemShell input bug when using d3 input (currently not supported) push BTSpeake github
85.08
22668801752 main Update version push BTSpeake github
85.08
22668787812 main Rework optimisation workflow to properly expose underlying CalcJob metadata to allow MPI job submission push BTSpeake github
85.08
22666918850 main Version update push BTSpeake github
85.08
22666741304 main Expose optimisation workflow as an AiiDA entrypoint push BTSpeake github
85.08
22665987175 main Update version to 0.1.6 push BTSpeake github
85.08
22665175127 main Create Optimisation Workflow (#8) * Add ability to create and parse vibrational frequency jobs with ChemShell * Create an overall input validator for checking if necessary corresponding inputs have been given * Create a geometry optimisation wo... push web-flow github
85.08
22664670378 vibrational_frequency_workflow Merge fc34e4e2a into f9ac5c7c4 Pull #8 web-flow github
85.08
21407844204 main Fix DOI badge in README push BTSpeake github
85.34
21407637625 main Update version to 0.1.5 push BTSpeake github
85.34
21396353790 main Optimised structure as cjson (#7) Updates the base calculation class to generate the optimised structure file output node as a .cjson formatted SinglefileData object instead of the .pun format. This will interface more cleanly with AiiDAlab based... push web-flow github
85.34
21396289386 optimised_structre_as_cjson Merge fa57cad3e into be898f6b8 Pull #7 web-flow github
85.34
21395945162 optimised_structre_as_cjson Merge 51d808635 into be898f6b8 Pull #7 web-flow github
84.81
19575526036 main Test suite improvements (#6) Introduces the use of a docker container with a chemshell instance to perform the full test suite to improve CI and coverage reporting. Also adds tests for the plugin's base parser and error code reporting. push web-flow github
85.04