stfc / aiidalab-chemshell / 30440052617

Builds Branch Commit Type Ran Committer Via Coverage
30440052617 main Update version in docker deployment push BTSpeake github
22.28
30355293806 main Bug fix: add metadata to isolated atomic energies workflow push BTSpeake github
22.28
30353687263 main Bug fix for running mpi jobs using slurm based codes instances push BTSpeake github
22.32
30009433264 main Update docs navigation button link push BTSpeake github
22.39
29902955207 main Update documentation push BTSpeake github
22.39
29902090878 main Quick Install ChemShell Code Option (#25) * Create a widget and corresponding logic for installing a containerised version of ChemShell as an AiiDA code instance * Add description tag to auto generated AiiDA code instance * Bug fix: add ipw nam... push web-flow github
22.39
29900824560 install_chemshell_container Merge 48dfecca2 into c28fa1481 Pull #25 web-flow github
22.39
29833207975 main Batch processing worfklow (#24) * Update StructureSelectionWidget to handle batch/trajectory inputs * Update to use namespaced imports for aiidalab-widgets-base and ipywidgets * Setup structure wizard and model to handle batch inputs * Update ... push web-flow github
16.37
29833042074 batch_processing_worfklow Merge 994d6348c into 55c1b0e5e Pull #24 web-flow github
16.37
29831508240 main Update the application's logo to the actual ChemShell logo instead of the ALC one push BTSpeake github
0.18
29810797103 main Improve handling of ChemShell specific node viewers push BTSpeake github
0.18
29502817001 main Bump version push BTSpeake github
0.17
29425331153 main Bug fix for structure upload via database search push BTSpeake github
0.17
28802834021 main Migrate to alc aiidalab widgets (#23) push web-flow github pending completion
28802596886 migrate_to_alc_aiidalab_widgets Merge d66cc8ae8 into d3cfbb0af Pull #23 web-flow github
0.17