514
84%
master: 89%

Ran 10 Jul 2019 08:12AM UTC

Jobs 3

Files 114

Run time 36s

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Build # 514

Build Type

push

travis-ci

Committed by

web-flow

Commit Message

Run program directly from `crystal` executable, and add `CryMainBaseWorkChain` (#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

Run Details

4522 of 5415 relevant lines covered (83.51%)

2.5 hits per line

Jobs

ID	Job ID	Ran	Coverage
3	514.3 (TEST_TYPE="pytest" TEST_AIIDA_BACKEND="django" MOCK_CRY17_EXECUTABLES=true PYPI_DEPLOY=true)	10 Jul 2019 08:12AM UTC	83.49	Travis Job 514.3
4	514.4 (TEST_TYPE="pytest" TEST_AIIDA_BACKEND="django" MOCK_CRY17_EXECUTABLES=true)	10 Jul 2019 08:12AM UTC	83.51	Travis Job 514.4
5	514.5 (TEST_TYPE="pytest" TEST_AIIDA_BACKEND="sqlalchemy" MOCK_CRY17_EXECUTABLES=true)	10 Jul 2019 08:12AM UTC	83.49	Travis Job 514.5

chrisjsewell / aiida-crystal17 / 514
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master: 89%

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