chrisjsewell / aiida-crystal17 / 513

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travis-ci

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

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