Release workflow test

v0.1.1-alpha

remove working directory.

New Modular emmet

This is the initial in a series of release designed to break up emmet into more enforceable modules. This also shifts to a document model in which emmet-core defines the interfaces for all other modules that implement the cli, builders, and api.

Reorganization of modules

Major change this release is a reorganization of modules. A number of builders were not VASP specific, but can be used on other calculation codes if the appropriate materials collection is made. The reorg represents this logical distinction.

• moved non VASP builders into a materials module
• Add a site descriptor builder for building materials fingerprints based on order parameters
• Added a site_similarity builder to identify materials that are structurally similar based on the order parameter fingerprint

Third Major Release

Another major release for Emmet. We've had a lot of changes.

• Addition of an MPWorks conversion builder to change the task document style from the old MPWorks code to the new atomate workflow code
• We have a working elasticity builder
• Complete overhaul of the production MP Document builder
• Added a topology builder to get topology from the CHGCar
• Added a SiteDescriptor builder to compute order parameters for structures
• Added a MLBuilder to extract structures for input to machine learning algorithms

Second major release.

Second major release. Will move to monthly releases.

Major changes:

• Added a preliminary Boltztrap Builder
• Added a base tester class to load tasks
• Added SNL test set
• Added Phonon dispersion data builder
• Major updates to electronic structure builder
• Added a builder to generating structures from all tasks to use as base data for machine learning

Initial release of Emmet

This is first release of Emmet. This package will house the data aggregation code used by Materials project to build the production databases that power our website.