Materials Project Update

This release brings an update to both pymatgen and updates the Materials Project to use it latest API, which will be the database going forward that will receive continuous updates from the MP team.

v1.1b

This is a pre-release version of v1.1b that introduces partiall support to Windows OS, and add the Beta streamlit interface

Mostly add GSASII windows binaries that seems to work straight out of the box.

Phase identification (main purpose of Xerus) is working.
Optimization is not working and that might not be supported. (Windows issues with multiprocessing..?)

Also, officialy adds the streamlit BETA interface.
This interface allows to manipulate Xerus through an easy to use interface.
Not as flexible as jupyter, but it provides as option to host it in a server for users to use it directly through browser.

version 1.1a

This release changes how the querying works. For already existing users, it will be necessary to make the 'id' field of your mongo unique manually.

Supposedly, it should allow for concurrent users to use the same Xerus installation, and this is mostly to provide support for the possible scenario of one server running the Streamlit interface (to be finished soon), and many researchers analyzing their data on this interface conconrruently possible analyzing data with overlapping chemical spaces.

Also, makes testing faster.

Please see #26 for detailed changes.

What's Changed

• Fix optimade requests by @pedrobcst in #25
• New testing by @pedrobcst in #24
• Added support for multiple uses querying at same time (experimental..) by @pedrobcst in #26

Full Changelog: v1.1...v1.1a

version 1.1

This is the release of v1.1 of Xerus.
Few things have changed most notably:
(Thanks to ml-evs)

• Added self pip installation, allowing the path hacks to be removed and the package be used from anywhere
• Started adding CI
• Added a way to load old search results
• Added support to structure query through OPTIMADE (which is default for OQMD now)
• Restricted structure volume size coming from COD
• Phased out AFLOW

revision 1

What's Changed

Changed the way we treat peak positions changes from lattice constants + zero-point error to lattice constants + sample displacement.
Update the benchmarks and examples to reflect new change.

v1.0

Released first open version