chrisjsewell / aiida-crystal17 / 587 / 3
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master: 89%

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coverage: 87.363%. First build
TEST_TYPE="pytest" TEST_AIIDA_BACKEND="django" MOCK_CRY17_EXECUTABLES=true PYPI_DEPLOY=true

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Release v0.9.0b5 (Merge pull request #12 from chrisjsewell/develop)

Changelog:

- Reformatted `crystal17.main` and `crystal17.basic` to use run program directly from `crystal` executable (rather than the `runcry` script)
  - 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`
- Wrote internal stdout parser for `crystal17.main`
  - 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
- added `CryMainBaseWorkChain` (a replica of `PwBaseWorkChain`  from `aiida-quanumespresso`)
- Added `crystal17.doss` and `crystal.fermi` calculations, and `CryPropertiesWorkChain`
  - also added add band gap calcfunction
- Improved `crystal17.sym3d`
- Standardised GULP potentials and rewrote `PotentialData`
  - all potentials now share the a common jsonschema
  - the full potential file is created and stored in the repository
  - refactored reaxff read/write
  - added fitting data input
- Added `GulpFittingCalculation`
- Added some helpful methods for manipulating StructureData
- Rewrote immigration functions (to use `aiida-core v1` mechanics)
- Restructure tests into central location and added many more
- Updates Documentation and removed `graph.py` (now in aiida-core)

6063 of 6940 relevant lines covered (87.36%)

0.87 hits per line

Source Files on job 587.3 (TEST_TYPE="pytest" TEST_AIIDA_BACKEND="django" MOCK_CRY17_EXECUTABLES=true PYPI_DEPLOY=true)