Release v0.9.0b5 #12
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Release v0.9.0b5 #12
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`Symmetrise3DStructure` now accepts a settings `Dict` containing the settings data. This is validated against a jsonschema. - kind names can also now be reset - add exit codes - add addational tests - update documentation
`to_aiida_type` was fixed for `Dict`, after the v1.0.0b3 release
- Change `include_calculation_intputs` - > `include_process_intputs`, and `include_calculation_outputs` - > `include_process_outputs` - include link_pair in edge set, so that multiple (unique) links can exist between nodes - add sublabel for Str, Bool and UpfData
- add global_edge_style - color excepted processes red
…orkChain` (#9) Before the calculations were running from `runcry17`, which is a bash script that copies the files to/from a temporary folder and changes the names of the files. This functionality should all be handled by other parts of the AiiDA machinery, so running from the base binary is more appropriate, and allows for more functionality. Additionally: - added restart functionality to `CryMainCalculation` (*via* a fort.9 in a remote folder) - added checks and error codes for PbsPro messages to `_scheduler_stderr.txt` (e.g. walltime limit reached) - allow SHRINK IS input to be a list ([IS1, IS2, IS3]) - added output of `TrajectoryData` of optimisation steps for `CryMainCalculation` - added `CryMainBaseWorkChain` (a replica of `PwBaseWorkChain` from `aiida-quanumespresso`) - improved testing infrastructure - updated documentation
All potentials should share the a common jsonschema Also added reaxff tests, and initial implementation of fitting calculation
…alculation submission) Then we don't have to rely on the external modules being there at calculation time. Also change potential keys from `id1.id2` to `id1-id2` (since AiiDa doesn't allow attributes with '.'s)
…al dict in repo (rather than as attributes)
- The input file is no streamed to `gulp` via stdin and outputs are captured from stdout and stderr. - Single/Opt raw parser rewrote, to be inline with fitting parser - Exit codes updated and added - stderr file read and added to 'warnings' key of results - added dump file to fitting output - made calculation have data_regression checks
Re-work GULP calculations (and tests) and add `gulp.fitting`
Sometimes values can be output as *'s (presumably if they are too large)
also: - sort output of basis sets (by element) in crystal INPUT file - moved/re-computed doss/fermi raw test files - added environmental variable to run test computations in non-tempdir - doc string improvements
This builds and improves on the original ejplugins implementation: making the parsing flow more easy to understand, adding additional data parsing (some taken from tilde), and restructuring the output json
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