gmxapi-79 Safe management of session working directories #100
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Begin 0.0.6 development cycle
Fix some typos and provide better documentation for determining or recalculating Python module install location.
Remove target directory to ensure expected move behavior.
* Add __hash__ and serialize() instance methods to WorkSpec. * Add deserialize() class method to WorkSpec. * Add uid() instance method to WorkSpec to generate a consistent, concise and sufficiently unique string to identify a gmxapi_workspec_0_1 dataset. * Update WorkSpec documentation. * Add a CompatibilityError exception.
For simulations run in the local context, this commit allows access to the potentials used in the context after the simulation has run and while the context is still alive. This allows the Python script to interact with the object implementing the potential with any additional interface it may have. This is a temporary form of access until other means of interacting with workflow objects are devised and implemented.
Add badges for development branch.
allow full CMake-driven build and install. Fixes kassonlab#60
Document proposed user interface for filesystem artifacts.
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Resolve #79 (work in progress)
To support re-runnable jobs and multiple simulations per workflow, we need some filesystem management. However, we also don't want to mess with ambiguities about whether files are local or remote, what relative paths are relative to, and whether files actually exist at any point in time.