stfc / aiidalab-chemshell / 23510414475

Builds Branch Commit Type Ran Committer Via Coverage
23510414475 main Fix metadata tags for aiidalab plugin categories and expand on description field push BTSpeake github
0.21
23449275797 main Add Zenodo DOI push BTSpeake github
0.21
23448933311 main Update version number in setup.cfg push BTSpeake github
0.21
23448832766 main Fix license key in citation.cff push BTSpeake github
0.21
22674128004 main Structure visualisation with weas (#13) * Update AiiDA database tab to include StructureData entries and streamline viewer creation * Fix SMILES widget to correctly connect to the structure model * Update python package dependencies to include ... push web-flow github
0.21
22674015782 structure_visualisation_with_weas Merge 09e7145c7 into b4f06d4b0 Pull #13 web-flow github
0.21
22672006931 main Vibrational analysis workflow (#12) * Switch optimisation workflow to use new aiida-chemshell optimisation workflow with vibrational analysis * Create node view widget for visualising vibrational frequency table * Create improved viewer for fin... push web-flow github
0.22
22671938939 vibrational_analysis_workflow Merge 07bd8cc1c into f99e2c4cc Pull #12 web-flow github
0.22
21865081589 main Merge pull request #11 from stfc/smiles_string_input Create smiles string input push web-flow github
0.24
21865056342 smiles_string_input Merge 21d3098ec into 784393086 Pull #11 web-flow github
0.24
21756206963 main Merge pull request #10 from stfc/stfc_comp_resources_page Create a more dynamic resource setup page with default configurations for UKRI based compute resources. Closes #9 push web-flow github
0.24
21756140518 stfc_comp_resources_page Merge 565d0c157 into 50390c43f Pull #10 web-flow github
0.24
21516850381 main Update badge links in README.md push web-flow github
0.25
21480326315 main Update project metadata in preparation for aiidalab-registry upload push BTSpeake github
0.25
21478912731 main Fix ci-release.yml package version check push BTSpeake github
0.25