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Recent Releases of qha

qha - v1.1.0

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.1.0...v1.1.0

- Python
Published by singularitti 11 months ago

qha - v1.0.22

Remove seaborn from deps

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.21...v1.0.22

- Python
Published by singularitti over 3 years ago

qha - v1.0.21

Bug fix and improvements

What's Changed

  • Try to solve issue #70 and #47 by @singularitti in https://github.com/MineralsCloud/qha/pull/71
  • Restyle Fixing a wrong loop condition and wrong array size by @restyled-io in https://github.com/MineralsCloud/qha/pull/78
  • Fixing a wrong loop condition and wrong array size by @chazeon in https://github.com/MineralsCloud/qha/pull/77
  • Use least-square fitting in polynomial fitting by @chazeon in https://github.com/MineralsCloud/qha/pull/82
  • Small fix, missing linalg, rcond by @chazeon in https://github.com/MineralsCloud/qha/pull/85
  • Fix splitting in FromQEOutput.read_frequency_file by @singularitti in https://github.com/MineralsCloud/qha/pull/89

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.20...v1.0.21

- Python
Published by singularitti over 4 years ago

qha - v1.0.20

Bug fix and improvements

What's Changed

  • Replace bigfloat with mpmath by @singularitti in https://github.com/MineralsCloud/qha/pull/84

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.19...v1.0.20

- Python
Published by singularitti over 4 years ago

qha - v1.0.19

Bug fix and improvements

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.18...v1.0.19

- Python
Published by singularitti over 4 years ago

qha - v1.0.18

Bug fix and improvements

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.17...v1.0.18

- Python
Published by singularitti over 4 years ago

qha - v1.0.17

Bug fix and improvements: See pull request #65, and issues #66, #67, #68, #69.

What's Changed

  • Restyle feat: Add entropy output by @restyled-io in https://github.com/MineralsCloud/qha/pull/65
  • feat: Add entropy output by @underhill1886 in https://github.com/MineralsCloud/qha/pull/64

New Contributors

  • @underhill1886 made their first contribution in https://github.com/MineralsCloud/qha/pull/64

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.16...v1.0.17

- Python
Published by singularitti almost 7 years ago

qha - v1.0.15

This fixes that the volume_ratio in user's settings.yaml is not functioning.

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.14...v1.0.15

- Python
Published by singularitti over 7 years ago

qha - v1.0.14

This release fixes that deprecated plot_results keyword still exists in the code and doc.

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.13...v1.0.14

- Python
Published by singularitti over 7 years ago

qha - v1.0.13

This release includes restriction of the Python version to be valid only for 3.6.x.

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.12...v1.0.13

- Python
Published by singularitti almost 8 years ago

qha - 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 https://github.com/MineralsCloud/qha/pull/59

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.11...v1.0.12

- Python
Published by singularitti almost 8 years ago

qha - v1.0.2

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.1...v1.0.2

- Python
Published by singularitti almost 8 years ago

qha - v1.0.4

What's Changed

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

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.1...v1.0.4

- Python
Published by singularitti almost 8 years ago

qha - v1.0.6

What's Changed

  • Fix typo in make_input/README by @chazeon in https://github.com/MineralsCloud/qha/pull/17
  • Fix the bug of cannot run qha and qha-convert by @singularitti in https://github.com/MineralsCloud/qha/pull/24

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.5...v1.0.6

- Python
Published by singularitti almost 8 years ago

qha - v1.0.1

Note that not all features of this release are able to used in production environment. We do not use semantic versioning here. All versions below v2.0 should be regarded as pre-releases.

What's Changed

  • Change file name by @singularitti in https://github.com/MineralsCloud/qha/pull/1
  • Add a package setting in setup.py by @chazeon in https://github.com/MineralsCloud/qha/pull/2
  • Adding subpackages to packages in setup.py by @chazeon in https://github.com/MineralsCloud/qha/pull/3

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.0...v1.0.1

- Python
Published by singularitti almost 8 years ago

qha - v1.0.11

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.10...v1.0.11

- Python
Published by singularitti almost 8 years ago

qha - 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 https://github.com/MineralsCloud/qha/pull/33
  • depre: Use all SciPy constants by @singularitti in https://github.com/MineralsCloud/qha/pull/34
  • A refactor of multi_configurations subpackage by @singularitti in https://github.com/MineralsCloud/qha/pull/35

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.9...v1.0.10

- Python
Published by singularitti almost 8 years ago

qha - 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 https://github.com/MineralsCloud/qha/pull/27
  • New test file: overall_test has been added. by @tianqin91 in https://github.com/MineralsCloud/qha/pull/29

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.8...v1.0.9

- Python
Published by singularitti about 8 years ago

qha - 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 https://github.com/MineralsCloud/qha/pull/25

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.7...v1.0.8

- Python
Published by singularitti about 8 years ago

qha - v1.0.0

This is the first runnable version of qha.

Full Changelog: https://github.com/MineralsCloud/qha/commits/v1.0.0

- Python
Published by singularitti about 8 years ago

qha - v1.0.7

What's Changed

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

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.6...v1.0.7

- Python
Published by singularitti about 8 years ago

qha - 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 https://github.com/MineralsCloud/qha/pull/15
  • Bugfix and example added for qha-convert by @singularitti in https://github.com/MineralsCloud/qha/pull/16

Full Changelog: https://github.com/MineralsCloud/qha/compare/v1.0.4...v1.0.5

- Python
Published by singularitti about 8 years ago