Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / MineralsCloud/qha issues and pull requests

#102 - Create pdm.yml

Pull Request - State: closed - Opened by singularitti 11 months ago

#101 - Add `@jit` to `polynomial_least_square_fitting`

Pull Request - State: closed - Opened by singularitti 11 months ago

#100 - Add back Numba decorators

Pull Request - State: closed - Opened by singularitti 11 months ago

#99 - Delete .travis.yml

Pull Request - State: closed - Opened by singularitti 11 months ago

#98 - Modernize project layout, use `pdm`

Pull Request - State: closed - Opened by singularitti 11 months ago

#97 - Remove `numba` in code

Pull Request - State: closed - Opened by singularitti about 1 year ago

#96 - Reformat code & remove `numba.vectorize`

Pull Request - State: closed - Opened by singularitti about 1 year ago

#95 - Create .github/workflows/pylint.yml

Pull Request - State: closed - Opened by singularitti over 1 year ago

#94 - Restyle Update README.md

Pull Request - State: closed - Opened by restyled-io[bot] over 1 year ago

#93 - Update README.md

Pull Request - State: closed - Opened by singularitti over 1 year ago

#90 - anisotropic crystal & fixed volume energies with castep

Issue - State: open - Opened by stanroozen over 2 years ago

#89 - Fix splitting in `FromQEOutput.read_frequency_file`

Pull Request - State: closed - Opened by singularitti about 3 years ago

#86 - Split numbers when reading QE's `matdyn` output

Issue - State: open - Opened by singularitti over 3 years ago

#85 - Small fix, missing linalg, rcond

Pull Request - State: closed - Opened by chazeon over 3 years ago

#84 - Replace `bigfloat` with `mpmath`

Pull Request - State: closed - Opened by singularitti almost 4 years ago

#83 - Restyle Use least-square fitting in polynomial fitting

Pull Request - State: closed - Opened by restyled-io[bot] almost 4 years ago

#82 - Use least-square fitting in polynomial fitting

Pull Request - State: closed - Opened by chazeon almost 4 years ago

#81 - Fix `pyyaml` error

Issue - State: closed - Opened by singularitti over 5 years ago - 1 comment
Labels: dependencies, compatibility

#80 - Restyle Fix a leftover `self.p_tv(unit='gpa')`

Pull Request - State: closed - Opened by restyled-io[bot] over 5 years ago

#79 - Fix a leftover `self.p_tv(unit='gpa')`

Pull Request - State: closed - Opened by singularitti over 5 years ago - 1 comment

#78 - Restyle Fixing a wrong loop condition and wrong array size

Pull Request - State: closed - Opened by restyled-io[bot] over 5 years ago

#77 - Fixing a wrong loop condition and wrong array size

Pull Request - State: closed - Opened by chazeon over 5 years ago - 2 comments
Labels: bug

#76 - Population of each configuration in multi-configuration calculation

Issue - State: open - Opened by chazeon over 5 years ago
Labels: enhancement, API

#75 - Dependencies resolve

Issue - State: open - Opened by singularitti over 5 years ago
Labels: dependencies

#74 - Add Travis CI automatic tests

Issue - State: closed - Opened by singularitti over 5 years ago - 1 comment
Labels: CI

#73 - `mpmath.workprec` and `bigfloat.precision`

Issue - State: open - Opened by singularitti over 5 years ago
Labels: docs

#72 - Restyle Try to solve issue #70 and #47

Pull Request - State: closed - Opened by restyled-io[bot] over 5 years ago

#71 - Try to solve issue #70 and #47

Pull Request - State: closed - Opened by singularitti over 5 years ago - 2 comments

#70 - Deprecate `bigfloat`, use `mpmath`

Issue - State: closed - Opened by singularitti over 5 years ago - 1 comment
Labels: dependencies, versioning

#69 - `YAMLLoadWarning: calling yaml.load() without Loader=... is deprecated`

Issue - State: closed - Opened by singularitti over 5 years ago - 1 comment
Labels: dependencies, warning

#68 - `test_ho_free_energy` fails because of numerical error

Issue - State: closed - Opened by singularitti over 5 years ago - 1 comment
Labels: test, numeric errors

#67 - `test_read_ice_input` fails because test data have been reanmed

Issue - State: closed - Opened by singularitti over 5 years ago - 1 comment
Labels: bug, io

#66 - `partition_functions_for_each_configuration` is actually the partition function for all configurations

Issue - State: closed - Opened by singularitti over 5 years ago - 5 comments
Labels: bug, docs

#65 - Restyle feat: Add entropy output

Pull Request - State: closed - Opened by restyled-io[bot] over 5 years ago

#64 - feat: Add entropy output

Pull Request - State: closed - Opened by underhill1886 over 5 years ago - 1 comment

#63 - Fix a bug that cannot read multiline phonon bands (Restyled)

Pull Request - State: closed - Opened by restyled-io[bot] almost 6 years ago - 1 comment

#62 - Fix a bug that cannot read multiline phonon bands

Pull Request - State: closed - Opened by singularitti almost 6 years ago - 3 comments
Labels: bug, io

#61 - TODO: Inaccurate `plot_results` and `volume_ratio` keywords in document

Issue - State: closed - Opened by singularitti almost 6 years ago - 2 comments
Labels: docs

#60 - Adaptive `volume_ratio` setting

Issue - State: open - Opened by singularitti about 6 years ago
Labels: enhancement

#59 - Solve issue #58 brutally

Pull Request - State: closed - Opened by singularitti over 6 years ago

#58 - “All files should be saved in the './results' directory” should change along with settings

Issue - State: closed - Opened by chazeon over 6 years ago - 5 comments
Labels: io

#57 - Using enthalpy to calculate pressure specific heat capaicity

Pull Request - State: closed - Opened by chazeon over 6 years ago

#56 - TODO: Change configuration degeneracies according to paper

Issue - State: closed - Opened by singularitti over 6 years ago - 1 comment
Labels: examples

#55 - Using dH/dT to calculate Cp

Pull Request - State: closed - Opened by chazeon over 6 years ago

#54 - Should we make a docker image of `qha`?

Issue - State: open - Opened by singularitti over 6 years ago
Labels: docker

#53 - Adding plugin support

Pull Request - State: closed - Opened by chazeon over 6 years ago
Labels: plugin

#52 - Seperate plotter and converter

Issue - State: open - Opened by chazeon over 6 years ago - 2 comments

#51 - Adding plugin support

Pull Request - State: closed - Opened by chazeon over 6 years ago - 1 comment
Labels: obsolete

#50 - Add two thermodynamics functions, one new calculation option and some modification

Pull Request - State: closed - Opened by underhill1886 over 6 years ago - 2 comments

#49 - Merge pull request #1 from MineralsCloud/develop

Pull Request - State: closed - Opened by underhill1886 over 6 years ago

#48 - Add two new thermodynamics function alpha(T,V) gamma(T,V)

Pull Request - State: closed - Opened by underhill1886 over 6 years ago
Labels: enhancement

#47 - Dependency on `bigfloat` package

Issue - State: closed - Opened by chazeon over 6 years ago - 2 comments
Labels: dependencies, versioning

#46 - Test out the usable versions of Python

Issue - State: closed - Opened by singularitti over 6 years ago - 1 comment
Labels: Python

#45 - Test out the lower bounds of each package

Issue - State: closed - Opened by singularitti over 6 years ago - 1 comment
Labels: dependencies

#44 - Adding numba version requirement to setup.py

Pull Request - State: closed - Opened by chazeon over 6 years ago
Labels: versioning

#43 - The calculator, its CLI parsing handler is almost fully rewritten, with a bunch of new abstractions

Pull Request - State: closed - Opened by chazeon over 6 years ago
Labels: command-line

#42 - Ice example unable to finish, with error in v2p

Issue - State: closed - Opened by chazeon over 6 years ago - 2 comments
Labels: bug

#41 - Feature/outputstyle

Pull Request - State: closed - Opened by tianqin91 over 6 years ago

#40 - Adding an all-in-one CLI

Pull Request - State: closed - Opened by chazeon over 6 years ago

#39 - ['0' '300'] not in index

Issue - State: closed - Opened by chazeon over 6 years ago - 4 comments
Labels: bug

#38 - Adding t_min to examples

Pull Request - State: closed - Opened by chazeon over 6 years ago

#37 - Numba does not support option "parallel"

Issue - State: closed - Opened by chazeon over 6 years ago - 10 comments
Labels: dependencies

#36 - Collect 3 separate commands under 1 namespace

Issue - State: closed - Opened by singularitti over 6 years ago - 4 comments
Labels: enhancement, command-line

#35 - A refactor of `multi_configurations` subpackage

Pull Request - State: closed - Opened by singularitti over 6 years ago

#34 - depre: Use all SciPy constants

Pull Request - State: closed - Opened by singularitti over 6 years ago

#33 - feat: Add functionality to check negative frequencies

Pull Request - State: closed - Opened by singularitti over 6 years ago

#32 - Change the package name to `mc-thermo`

Issue - State: closed - Opened by tianqin91 over 6 years ago - 2 comments

#31 - Feature/samephonondos

Pull Request - State: closed - Opened by tianqin91 over 6 years ago

#30 - Feature/bmf cleaning

Pull Request - State: closed - Opened by tianqin91 over 6 years ago

#29 - New test file: overall_test has been added.

Pull Request - State: closed - Opened by tianqin91 over 6 years ago

#28 - Add the overall test in a not very smart way.

Pull Request - State: closed - Opened by tianqin91 over 6 years ago

#27 - Feature/bfm

Pull Request - State: closed - Opened by tianqin91 over 6 years ago

#26 - Feature/doctest

Pull Request - State: closed - Opened by tianqin91 over 6 years ago

#25 - Update multiconfiguration

Pull Request - State: closed - Opened by tianqin91 over 6 years ago

#24 - Fix the bug of cannot run `qha` and `qha-convert`

Pull Request - State: closed - Opened by singularitti over 6 years ago

#23 - Minor change for speedup

Pull Request - State: closed - Opened by singularitti over 6 years ago

#22 - Update the BM EOS, rewrite the bmf function in pythonic way.

Pull Request - State: closed - Opened by tianqin91 over 6 years ago

#21 - Refactor `v2p` in 'v2p.py'

Pull Request - State: closed - Opened by singularitti over 6 years ago

#20 - Fix a bug in BMF function for order= 4 and 5

Pull Request - State: closed - Opened by tianqin91 over 6 years ago

#18 - Feature updatev2p

Pull Request - State: closed - Opened by tianqin91 over 6 years ago

#17 - Fix typo in `make_input/README`

Pull Request - State: closed - Opened by chazeon over 6 years ago - 1 comment

#16 - Bugfix and example added for `qha-convert`

Pull Request - State: closed - Opened by singularitti over 6 years ago

#14 - feat: Improvement on command line tools

Pull Request - State: closed - Opened by singularitti over 6 years ago

#13 - Big change: Rewrite 'matdyn2input.py' to 'make_input.py'

Pull Request - State: closed - Opened by singularitti over 6 years ago

#12 - fix: Fix the output of setting the largest NTV

Pull Request - State: closed - Opened by tianqin91 over 6 years ago

#11 - Merge branch `MineralsCloud/develop` into `MineralsCloud/master`

Pull Request - State: closed - Opened by tianqin91 over 6 years ago

#10 - fix: Move from JSON to YAML

Pull Request - State: closed - Opened by singularitti over 6 years ago

#9 - Rename some options in 'settings.yaml'

Pull Request - State: closed - Opened by singularitti over 6 years ago

#8 - Deprecate `multi_config` in 'settings.yaml'

Pull Request - State: closed - Opened by singularitti over 6 years ago

#7 - Fix cannot `pip install -e` in macOS and Linux

Pull Request - State: closed - Opened by singularitti over 6 years ago

#6 - Deprecate 'config_degeneracy.txt' and its references

Pull Request - State: closed - Opened by singularitti over 6 years ago

#5 - Change 'calculator.py' implementation

Pull Request - State: closed - Opened by singularitti over 6 years ago

#4 - Make scripts to be invoked more conveniently under multiple platform

Issue - State: closed - Opened by chazeon over 6 years ago - 5 comments
Labels: enhancement, command-line

#3 - Adding subpackages to packages in setup.py

Pull Request - State: closed - Opened by chazeon over 6 years ago

#2 - Add a package setting in setup.py

Pull Request - State: closed - Opened by chazeon over 6 years ago

#1 - Change file name

Pull Request - State: closed - Opened by singularitti over 6 years ago