MineralsCloud qha issues

MineralsCloud / qha

A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations

https://mineralscloud.github.io/qha/

GNU General Public License v3.0

27 stars 13 forks source link

issues

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Restyled by prettier-markdown

#104 singularitti closed 9 months ago
0
Update README.md

#103 singularitti closed 9 months ago
0
Create pdm.yml

#102 singularitti closed 10 months ago
0
Add `@jit` to `polynomial_least_square_fitting`

#101 singularitti closed 11 months ago
0
Add back Numba decorators

#100 singularitti closed 11 months ago
0
Delete .travis.yml

#99 singularitti closed 11 months ago
0
Modernize project layout, use `pdm`

#98 singularitti closed 11 months ago
0
Remove `numba` in code

#97 singularitti closed 1 year ago
0
Reformat code & remove `numba.vectorize`

#96 singularitti closed 1 year ago
0
Create .github/workflows/pylint.yml

#95 singularitti closed 1 year ago
0
Restyle Update README.md

#94 restyled-io[bot] closed 1 year ago
0
Update README.md

#93 singularitti closed 1 year ago
0
anisotropic crystal & fixed volume energies with castep

#90 stanroozen opened 2 years ago
0
Fix splitting in `FromQEOutput.read_frequency_file`

#89 singularitti closed 3 years ago
0
Split numbers when reading QE's `matdyn` output

#86 singularitti opened 3 years ago
0
Small fix, missing linalg, rcond

#85 chazeon closed 3 years ago
0
Replace `bigfloat` with `mpmath`

#84 singularitti closed 3 years ago
0
Restyle Use least-square fitting in polynomial fitting

#83 restyled-io[bot] closed 3 years ago
0
Use least-square fitting in polynomial fitting

#82 chazeon closed 3 years ago
0
Fix `pyyaml` error

#81 singularitti closed 5 years ago
1
Restyle Fix a leftover `self.p_tv(unit='gpa')`

#80 restyled-io[bot] closed 5 years ago
0
Fix a leftover `self.p_tv(unit='gpa')`

#79 singularitti closed 5 years ago
1
Restyle Fixing a wrong loop condition and wrong array size

#78 restyled-io[bot] closed 5 years ago
0
Fixing a wrong loop condition and wrong array size

#77 chazeon closed 5 years ago
2
Population of each configuration in multi-configuration calculation

#76 chazeon opened 5 years ago
0
Dependencies resolve

#75 singularitti opened 5 years ago
0
Add Travis CI automatic tests

#74 singularitti closed 5 years ago
1
`mpmath.workprec` and `bigfloat.precision`

#73 singularitti opened 5 years ago
0
Restyle Try to solve issue #70 and #47

#72 restyled-io[bot] closed 5 years ago
0
Try to solve issue #70 and #47

#71 singularitti closed 5 years ago
2
Deprecate `bigfloat`, use `mpmath`

#70 singularitti closed 5 years ago
1
`YAMLLoadWarning: calling yaml.load() without Loader=... is deprecated`

#69 singularitti closed 5 years ago
1
`test_ho_free_energy` fails because of numerical error

#68 singularitti closed 5 years ago
1
`test_read_ice_input` fails because test data have been reanmed

#67 singularitti closed 5 years ago
1
`partition_functions_for_each_configuration` is actually the partition function for all configurations

#66 singularitti closed 5 years ago
5
Restyle feat: Add entropy output

#65 restyled-io[bot] closed 5 years ago
0
feat: Add entropy output

#64 underhill1886 closed 5 years ago
1
Fix a bug that cannot read multiline phonon bands (Restyled)

#63 restyled-io[bot] closed 5 years ago
1
Fix a bug that cannot read multiline phonon bands

#62 singularitti closed 5 years ago
3
TODO: Inaccurate `plot_results` and `volume_ratio` keywords in document

#61 singularitti closed 5 years ago
2
Adaptive `volume_ratio` setting

#60 singularitti opened 6 years ago
0
Solve issue #58 brutally

#59 singularitti closed 6 years ago
0
“All files should be saved in the './results' directory” should change along with settings

#58 chazeon closed 6 years ago
5
Using enthalpy to calculate pressure specific heat capaicity

#57 chazeon closed 5 years ago
0
TODO: Change configuration degeneracies according to paper

#56 singularitti closed 6 years ago
1
Using dH/dT to calculate Cp

#55 chazeon closed 6 years ago
0
Should we make a docker image of `qha`?

#54 singularitti opened 6 years ago
0
Adding plugin support

#53 chazeon closed 6 years ago
0
Seperate plotter and converter

#52 chazeon opened 6 years ago
2
Adding plugin support

#51 chazeon closed 6 years ago
1