JaGeo/LobsterPy issues and pull requests

#170 - Integration of Lobster 5.0/5.1 features

Issue - State: open - Opened by JaGeo over 1 year ago - 7 comments
Labels: enhancement, help wanted

#169 - Update which_bonds args in documentation/examples

Issue - State: closed - Opened by naik-aakash over 1 year ago

#168 - fixing which_bonds

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

#167 - Overwrite add_cohp method in InteractiveCohp plotter class

Issue - State: closed - Opened by naik-aakash over 1 year ago

#166 - try to replace unittests with pytests

Issue - State: closed - Opened by naik-aakash over 1 year ago - 2 comments
Labels: enhancement

#165 - create-inputs alias does not work

Issue - State: closed - Opened by naik-aakash over 1 year ago

#164 - add test for doc building

Issue - State: closed - Opened by naik-aakash over 1 year ago

#163 - document bonding, antibonding contribution and orbital wise implementation

Issue - State: closed - Opened by naik-aakash over 1 year ago
Labels: documentation

#162 - Some train 🚂 thoughts

Issue - State: closed - Opened by QuantumChemist over 1 year ago - 6 comments

#161 - snakecase whichbonds arg and update tests

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 2 comments

#160 - change whichbonds arg naming convention

Issue - State: closed - Opened by naik-aakash over 1 year ago

#159 - Fix missing matplotlib style file in package installation

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 2 comments
Labels: bug

#158 - plotting DOS or COXX not possible with latest lobsterpy version

Issue - State: closed - Opened by QuantumChemist over 1 year ago

#157 - snakecase key names of calc quality summary dict

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 3 comments

#156 - snakecase in calc quality summary dict

Issue - State: closed - Opened by naik-aakash over 1 year ago

#155 - Add back python 3.8 support

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 1 comment

#154 - python 3.8 support required

Issue - State: closed - Opened by naik-aakash over 1 year ago - 1 comment

#153 - Bump sphinx-book-theme from 0.3.3 to 1.0.1

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 6 comments
Labels: dependencies

#152 - Bump sphinx from 4.5.0 to 7.2.6

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 4 comments
Labels: dependencies

#151 - Bump mendeleev from 0.12.1 to 0.14.0

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago
Labels: dependencies

#150 - Update README.md

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

#149 - cli invert axis, add get site all orbitals dos plot

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 8 comments
Labels: enhancement

#148 - Update pyproject.toml

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

#147 - Update CHANGELOG.md

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

#146 - fix docs build, remove unwanted dependencies

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 1 comment

#145 - remove excessive test files

Issue - State: closed - Opened by naik-aakash over 1 year ago

#144 - update test durations files

Issue - State: closed - Opened by naik-aakash over 1 year ago

#143 - Run some more tests on the features beyond our Database paper

Issue - State: closed - Opened by JaGeo over 1 year ago

#142 - DosPlotter - new feature request

Issue - State: closed - Opened by naik-aakash over 1 year ago
Labels: enhancement

#139 - clean up cli argparse

Issue - State: closed - Opened by naik-aakash over 1 year ago

#138 - Doscar plotting

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 13 comments

#137 - ICOHP vs bond length plotter

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 8 comments

#136 - Add units to plotters

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 6 comments

#134 - Remove python 3.8 support

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 3 comments

#132 - Automatic orbital wise analysis functionality in analyze module

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 21 comments
Labels: enhancement

#130 - Update tutorials to include featurizer, calc quality description

Issue - State: closed - Opened by naik-aakash over 1 year ago
Labels: enhancement

#128 - COBI COOP extension

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 9 comments
Labels: enhancement

#126 - Optimize CodeQL runs

Issue - State: closed - Opened by naik-aakash over 1 year ago

#120 - Optimize code QL analysis runs

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 2 comments

#119 - tests speedup

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 6 comments

#118 - Orbital resolved data in featurizer

Issue - State: closed - Opened by naik-aakash over 1 year ago

#116 - add hideplot arg to cli to skip showing of plots, add tests

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

#115 - added lobster calc quality summary method to analyze module

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 15 comments

#114 - Add compressed file support to cli

Pull Request - State: closed - Opened by naik-aakash over 1 year ago - 1 comment

#113 - Orbital-resolved automatic analysis

Issue - State: closed - Opened by JaGeo almost 2 years ago - 2 comments
Labels: enhancement

#112 - Update pylint.yml

Pull Request - State: closed - Opened by naik-aakash almost 2 years ago - 1 comment

#111 - Bump sphinx-pdj-theme from 0.2.1 to 0.4.0

Pull Request - State: open - Opened by dependabot[bot] almost 2 years ago
Labels: dependencies

#110 - run black on cli.py

Pull Request - State: closed - Opened by naik-aakash almost 2 years ago

#109 - Include pre commit in workflow

Pull Request - State: closed - Opened by naik-aakash almost 2 years ago

#108 - Update workflows

Issue - State: closed - Opened by JaGeo almost 2 years ago - 4 comments

#107 - Update automatic-plot keyword

Pull Request - State: closed - Opened by QuantumChemist almost 2 years ago - 1 comment

#106 - Bump sphinx-pdj-theme from 0.2.1 to 0.3.0

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#105 - Update README.md

Pull Request - State: closed - Opened by JaGeo almost 2 years ago

#104 - Update README.md

Pull Request - State: closed - Opened by JaGeo almost 2 years ago

#103 - Update readme

Issue - State: closed - Opened by JaGeo almost 2 years ago
Labels: documentation

#102 - Add featurizer

Pull Request - State: closed - Opened by naik-aakash almost 2 years ago - 10 comments
Labels: enhancement

#101 - [WIP] Added pyproject.toml

Pull Request - State: closed - Opened by naik-aakash almost 2 years ago

#100 - [WIP] Joss publication

Pull Request - State: closed - Opened by naik-aakash almost 2 years ago - 4 comments
Labels: documentation

#99 - Add pyproject.toml

Pull Request - State: closed - Opened by naik-aakash almost 2 years ago

#98 - Update README.md

Pull Request - State: closed - Opened by JaGeo almost 2 years ago

#97 - Test speed-up

Issue - State: closed - Opened by JaGeo almost 2 years ago - 1 comment
Labels: enhancement

#96 - Featurizer for ML

Issue - State: open - Opened by JaGeo almost 2 years ago - 2 comments
Labels: enhancement

#95 - add pre-commit config yaml file

Pull Request - State: closed - Opened by naik-aakash almost 2 years ago - 7 comments

#94 - Fix cation anion mode

Pull Request - State: closed - Opened by JaGeo almost 2 years ago

#93 - Fix KeyErrror cation-anion mode error/ generating text_description and plot errors

Pull Request - State: closed - Opened by naik-aakash almost 2 years ago - 10 comments

#92 - Fix doc

Pull Request - State: closed - Opened by JaGeo almost 2 years ago

#91 - default values

Pull Request - State: closed - Opened by JaGeo almost 2 years ago

#90 - Clean up code

Pull Request - State: closed - Opened by JaGeo almost 2 years ago - 1 comment

#89 - Update python versions

Pull Request - State: closed - Opened by JaGeo almost 2 years ago

#88 - latest pymatgen version

Pull Request - State: closed - Opened by JaGeo almost 2 years ago

#87 - Bump pymatgen from 2023.1.20 to 2023.1.30

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 1 comment
Labels: dependencies

#86 - Bump pymatgen from 2023.1.9 to 2023.1.20

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago
Labels: dependencies

#85 - Bump pymatgen from 2022.11.7 to 2023.1.9

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago
Labels: dependencies

#84 - Bump sphinx from 6.1.2 to 6.1.3

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago
Labels: dependencies

#83 - Bump sphinx from 6.0.0 to 6.1.2

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago
Labels: dependencies

#82 - Bump sphinx from 5.3.0 to 6.0.0

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago
Labels: dependencies

#81 - [WIP] Interactive plotter

Pull Request - State: open - Opened by kaueltzen about 2 years ago - 10 comments
Labels: enhancement

#80 - run no_implicit_optional on lobsterpy/plotting/init.py

Pull Request - State: closed - Opened by naik-aakash about 2 years ago - 3 comments

#79 - Bump pymatgen from 2022.11.1 to 2022.11.7

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 2 comments
Labels: dependencies