Ciderpress

Latest version: v0.4.0

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0.4

* Update the CMake build to work more consistently. Importantly, one can now build with **either** MKL **or** BLAS, LAPACK, and FFTW using the `BUILD_WITH_MKL` CMake setting, eliminating compatibility issues with MKL and FFTW.
* Fix some `get_descriptors bugs` for PySCF and GPAW interfaces.
* Fix some GPAW interface numerical issues.
* macOS compatbility.

What's Changed
* Hse fix by jinzhta in https://github.com/mir-group/CiderPress/pull/11
* Fft cleanup by kylebystrom in https://github.com/mir-group/CiderPress/pull/12
* Hse fix by kylebystrom in https://github.com/mir-group/CiderPress/pull/13
* Fix Some Issues with GPAW Features by kylebystrom in https://github.com/mir-group/CiderPress/pull/14
* fix alpha match assertion error, dgemm 0-size issue, and XCMapped2 po… by kylebystrom in https://github.com/mir-group/CiderPress/pull/15
* Update Some Documentation by kylebystrom in https://github.com/mir-group/CiderPress/pull/16
* Update build_docs.yml by kylebystrom in https://github.com/mir-group/CiderPress/pull/17
* macOS GitHub actions by kylebystrom in https://github.com/mir-group/CiderPress/pull/18
* Small fixes by kylebystrom in https://github.com/mir-group/CiderPress/pull/19

New Contributors
* jinzhta made their first contribution in https://github.com/mir-group/CiderPress/pull/11

**Full Changelog**: https://github.com/mir-group/CiderPress/compare/0.3.2...0.4.0

0.4.0

0.3.2

0.3.1

0.2.0

This release mainly encompasses a few bug fixes, some updates to the docs, and changes to the MANIFEST, gitignore, etc. to set up the first PyPI release of CiderPress.

0.1.0

This release significantly overhauls the codebase and re-introduces the GPAW interface for CIDER. A newer implementation of the GPAW interface can be used by passing `fast=True` to the `get_cider_functional` function. Also,
- support for correlation has been added to the ML models and training workflow
- test-time evaluation of squared-exponential kernels has been accelerated to circumvent need for model mapping
- force/stress implementation has been added
- unit tests and github CI have been set up
- and many more small developments

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