v1.0.12

This version may contain breaking changes. We introduce a new command line tools so that old qha-run, qha-plot and qha-convert has now been moved to qha run, qha plot and qha convert, respectively.

What's Changed

• Solve issue #58 brutally by @singularitti in #59

Full Changelog: v1.0.11...v1.0.12

v1.0.11

Full Changelog: v1.0.10...v1.0.11

v1.0.10

Bug fix, docs writing and other improvements

Caution: This version may cause your previous scripts not working since it contains deprecations.

What's Changed

• feat: Add functionality to check negative frequencies by @singularitti in #33
• depre: Use all SciPy constants by @singularitti in #34
• A refactor of multi_configurations subpackage by @singularitti in #35

Full Changelog: v1.0.9...v1.0.10

v1.0.9

Possibly breaking change

In this release, we remove the old implementation bmf function in bmf.py,
and replace it with new polynomial_least_square_fitting, so you may have to
change your code if you have ever used bmf function.

What's Changed

• Feature/bfm by @tianqin91 in #27
• New test file: overall_test has been added. by @tianqin91 in #29

Full Changelog: v1.0.8...v1.0.9

v1.0.8

Breaking change

Deprecate: qha command has been renamed to qha-run. Please uninstall previous version, clean old qha script and reinstall.

What's Changed

• Update multiconfiguration by @tianqin91 in #25

Full Changelog: v1.0.7...v1.0.8

v1.0.7

What's Changed

• Update examples/silicon/make_input/README.md from PR(contributed form chazeon) by @tianqin91 in #19
• Feature updatev2p by @tianqin91 in #18
• Fix a bug in BMF function for order= 4 and 5 by @tianqin91 in #20
• Refactor v2p in 'v2p.py' by @singularitti in #21
• Minor change for speedup by @singularitti in #23

Full Changelog: v1.0.6...v1.0.7

v1.0.6

What's Changed

• Fix typo in make_input/README by @chazeon in #17
• Fix the bug of cannot run qha and qha-convert by @singularitti in #24

Full Changelog: v1.0.5...v1.0.6

v1.0.5

In this version, we add an example for how to use qha-convert script.

What's Changed

• Fix unit bug for Cp and Cv and change unit of energy to ry instead of au. by @tianqin91 in #15
• Bugfix and example added for qha-convert by @singularitti in #16

Full Changelog: v1.0.4...v1.0.5

v1.0.4

What's Changed

• Change 'calculator.py' implementation by @singularitti in #5
• Fix cannot pip install -e in macOS and Linux by @singularitti in #7
• Deprecate 'config_degeneracy.txt' and its references by @singularitti in #6
• Deprecate multi_config in 'settings.yaml' by @singularitti in #8
• Rename some options in 'settings.yaml' by @singularitti in #9
• fix: Move from JSON to YAML by @singularitti in #10
• Merge branch MineralsCloud/develop into MineralsCloud/master by @tianqin91 in #11
• fix: Fix the output of setting the largest NTV by @tianqin91 in #12
• Big change: Rewrite 'matdyn2input.py' to 'make_input.py' by @singularitti in #13
• feat: Improvement on command line tools by @singularitti in #14

Full Changelog: v1.0.1...v1.0.4

v1.0.2

Full Changelog: v1.0.1...v1.0.2