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MineralsCloud
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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
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Add two thermodynamics functions, one new calculation option and some modification
#50
underhill1886
closed
6 years ago
2
Merge pull request #1 from MineralsCloud/develop
#49
underhill1886
closed
6 years ago
0
Add two new thermodynamics function alpha(T,V) gamma(T,V)
#48
underhill1886
closed
6 years ago
0
Dependency on `bigfloat` package
#47
chazeon
closed
5 years ago
2
Test out the usable versions of Python
#46
singularitti
closed
6 years ago
1
Test out the lower bounds of each package
#45
singularitti
closed
5 years ago
1
Adding numba version requirement to setup.py
#44
chazeon
closed
6 years ago
0
The calculator, its CLI parsing handler is almost fully rewritten, with a bunch of new abstractions
#43
chazeon
closed
6 years ago
0
Ice example unable to finish, with error in v2p
#42
chazeon
closed
6 years ago
2
Feature/outputstyle
#41
tianqin91
closed
6 years ago
0
Adding an all-in-one CLI
#40
chazeon
closed
6 years ago
0
['0' '300'] not in index
#39
chazeon
closed
6 years ago
4
Adding t_min to examples
#38
chazeon
closed
6 years ago
0
Numba does not support option "parallel"
#37
chazeon
closed
6 years ago
10
Collect 3 separate commands under 1 namespace
#36
singularitti
closed
6 years ago
4
A refactor of `multi_configurations` subpackage
#35
singularitti
closed
6 years ago
0
depre: Use all SciPy constants
#34
singularitti
closed
6 years ago
0
feat: Add functionality to check negative frequencies
#33
singularitti
closed
6 years ago
0
Change the package name to `mc-thermo`
#32
tianqin91
closed
6 years ago
2
Feature/samephonondos
#31
tianqin91
closed
6 years ago
0
Feature/bmf cleaning
#30
tianqin91
closed
6 years ago
0
New test file: overall_test has been added.
#29
tianqin91
closed
6 years ago
0
Add the overall test in a not very smart way.
#28
tianqin91
closed
6 years ago
0
Feature/bfm
#27
tianqin91
closed
6 years ago
0
Feature/doctest
#26
tianqin91
closed
6 years ago
0
Update multiconfiguration
#25
tianqin91
closed
6 years ago
0
Fix the bug of cannot run `qha` and `qha-convert`
#24
singularitti
closed
6 years ago
0
Minor change for speedup
#23
singularitti
closed
6 years ago
0
Update the BM EOS, rewrite the bmf function in pythonic way.
#22
tianqin91
closed
6 years ago
0
Refactor `v2p` in 'v2p.py'
#21
singularitti
closed
6 years ago
0
Fix a bug in BMF function for order= 4 and 5
#20
tianqin91
closed
6 years ago
0
Update examples/silicon/make_input/README.md from PR(contributed form chazeon)
#19
tianqin91
closed
6 years ago
0
Feature updatev2p
#18
tianqin91
closed
6 years ago
0
Fix typo in `make_input/README`
#17
chazeon
closed
6 years ago
1
Bugfix and example added for `qha-convert`
#16
singularitti
closed
6 years ago
0
Fix unit bug for Cp and Cv and change unit of energy to ry instead of au.
#15
tianqin91
closed
6 years ago
0
feat: Improvement on command line tools
#14
singularitti
closed
6 years ago
0
Big change: Rewrite 'matdyn2input.py' to 'make_input.py'
#13
singularitti
closed
6 years ago
0
fix: Fix the output of setting the largest NTV
#12
tianqin91
closed
6 years ago
0
Merge branch `MineralsCloud/develop` into `MineralsCloud/master`
#11
tianqin91
closed
6 years ago
0
fix: Move from JSON to YAML
#10
singularitti
closed
6 years ago
0
Rename some options in 'settings.yaml'
#9
singularitti
closed
6 years ago
0
Deprecate `multi_config` in 'settings.yaml'
#8
singularitti
closed
6 years ago
0
Fix cannot `pip install -e` in macOS and Linux
#7
singularitti
closed
6 years ago
0
Deprecate 'config_degeneracy.txt' and its references
#6
singularitti
closed
6 years ago
0
Change 'calculator.py' implementation
#5
singularitti
closed
6 years ago
0
Make scripts to be invoked more conveniently under multiple platform
#4
chazeon
closed
6 years ago
5
Adding subpackages to packages in setup.py
#3
chazeon
closed
6 years ago
0
Add a package setting in setup.py
#2
chazeon
closed
6 years ago
0
Change file name
#1
singularitti
closed
6 years ago
0
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