Owner

ml-evs

8 indexed repositories · View on GitHub

matador
⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode mat...

Python · 35 stars
this-material-does-not-exist
Vote on whether you think predicted crystal structures could be synthesised

Python · 18 stars
git-tutorial
An introduction to git and version control, initially written for the Part II Computational Physics course at the Cavendish Laboratory.

Jupyter Notebook · 10 stars
optimade-gnome

Shell · 4 stars
odbx.science
An OPTIMADE implementation for @AJMGroup using https://github.com/Materials-Consortia/optimade-python-tools

Python · 2 stars
necroptimade
Spawn and revive OPTIMADE APIs from static data.

Python · 1 star
optimade-python-tools-demo

Jupyter Notebook · 0 stars
optimade-misc-datasets

Jupyter Notebook · 0 stars

Beginner friendly Everything

Open All

Chemdoodle missing Open

Difficulty 5/5 Over a week Newbie friendliness 15/100

ml-evs/odbx.science#133 · Opened Feb 22, 2026
Incorporate structures from August 2024 data release Open

ml-evs/optimade-gnome#2 · 1 assignee · Opened Nov 21, 2024
Feature request: navigate to arbitrary gnome (or any OPTIMADE structure) Open

ml-evs/this-material-does-not-exist#2 · 1 reaction · 1 assignee · Opened Dec 10, 2023
Cool stuff that could be done Open

Difficulty 5/5 Over a week Newbie friendliness 20/100

ml-evs/this-material-does-not-exist#1 · 1 reaction · Opened Dec 10, 2023
Some pathological energies and formulae Open

Difficulty 4/5 3-5 days Newbie friendliness 25/100

ml-evs/optimade-gnome#1 · Opened Dec 5, 2023
Winding up this server/deployment Open

Difficulty 5/5 Over a week Newbie friendliness 20/100

ml-evs/odbx.science#112 · Opened Nov 9, 2023
Unpin dependencies entirely Open

Difficulty 2/5 1-3 hours Newbie friendliness 35/100

ml-evs/matador#327 · Opened Nov 9, 2023
Suggestion: Colour plots by property Open

suggestion

Difficulty 4/5 3-5 days Newbie friendliness 38/100

ml-evs/matador#316 · 1 comment · Opened Jan 26, 2023
Automate release procedure in CI Open

build

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ml-evs/matador#314 · Opened Jan 20, 2023
Merge with necrOPTIMADE Open

Difficulty 5/5 Over a week Newbie friendliness 20/100

ml-evs/optimade-misc-datasets#6 · Opened Sep 30, 2022
Migrate away from Heroku Open

Difficulty 5/5 Over a week Newbie friendliness 20/100

ml-evs/necroptimade#28 · Opened Aug 25, 2022
Add links to entries in existing databases Open

Difficulty 3/5 1-2 days Newbie friendliness 25/100

ml-evs/optimade-misc-datasets#2 · Opened Aug 8, 2022
Adding `bond_dict` to fresnel view leads to overlapping atoms in visualisation Open

bug

Difficulty 3/5 1-2 days Newbie friendliness 25/100

ml-evs/matador#271 · Opened Jul 4, 2022
True pseudo-binary phase diagrams Open

suggestion

Difficulty 5/5 Over a week Newbie friendliness 25/100

ml-evs/matador#248 · Opened Mar 4, 2022
TCHZ peak shape Open

enhancement suggestion

Difficulty 5/5 Over a week Newbie friendliness 35/100

ml-evs/matador#228 · 2 comments · Opened Jan 28, 2022
Neutron scattering lengths Open

enhancement suggestion

Difficulty 3/5 1-2 days Newbie friendliness 38/100

ml-evs/matador#227 · 1 comment · Opened Jan 28, 2022
Set fallback for optados spectral workflow Open

suggestion

Difficulty 3/5 1-2 days Newbie friendliness 45/100

ml-evs/matador#221 · Opened Dec 8, 2021
Installing matador on Apple M1 Silicon Chip Open

docs

Difficulty 3/5 1-2 days Newbie friendliness 35/100

ml-evs/matador#207 · 1 reaction · Opened Oct 14, 2021
Swap out ChemDoodle in favour of materia Open

enhancement HTML interface

Difficulty 5/5 Over a week Newbie friendliness 20/100

ml-evs/odbx.science#49 · Opened Sep 29, 2021
PDF normalization is either wrong or misleading Open

bug help wanted

Difficulty 4/5 3-5 days Newbie friendliness 25/100

ml-evs/matador#172 · 2 comments · Opened May 5, 2021
Refresh for optimade-python-tools 0.14? Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

ml-evs/optimade-python-tools-demo#1 · Opened Mar 29, 2021
Test deployment in CI Open

CI

Difficulty 4/5 3-5 days Newbie friendliness 15/100

ml-evs/odbx.science#26 · Opened Mar 11, 2021
Add Windows filesystem support Open

bug good first issue

Difficulty 3/5 1-2 days Newbie friendliness 45/100

ml-evs/matador#151 · Opened Feb 26, 2021
Bug: some latin text is not properly italicised Open

bug good first issue help wanted

Difficulty 1/5 Under an hour Newbie friendliness 45/100

ml-evs/git-tutorial#3 · Opened Feb 16, 2021
Bug: The cavendish is horrid actually Open

bug good first issue help wanted

Difficulty 5/5 Over a week Newbie friendliness 15/100

ml-evs/git-tutorial#2 · 1 comment · Opened Feb 16, 2021
Make workflows more flexible Open

enhancement help wanted suggestion

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ml-evs/matador#140 · Opened Dec 22, 2020
Integration with mrSimulator Open

enhancement suggestion

Difficulty 5/5 Over a week Newbie friendliness 25/100

ml-evs/matador#139 · Opened Dec 18, 2020
Request for "scissor operator" for bandgap correction Open

enhancement suggestion

Difficulty 5/5 Over a week Newbie friendliness 20/100

ml-evs/matador#136 · 5 comments · Opened Dec 17, 2020
Calculate 2nd order quadrupolar correction to chemical shifts Open

enhancement help wanted

Difficulty 5/5 Over a week Newbie friendliness 25/100

ml-evs/matador#128 · Opened Oct 2, 2020
Use "BREAK" when creating bandpath for CASTEP, rather than explicit list Open

suggestion

ml-evs/matador#108 · 1 assignee · Opened Aug 25, 2020
Integration with maggma Open

enhancement suggestion

Difficulty 5/5 Over a week Newbie friendliness 25/100

ml-evs/matador#105 · Opened Aug 24, 2020
Add interface to pymatgen's new k-point path scheme Open

enhancement help wanted

Difficulty 4/5 3-5 days Newbie friendliness 38/100

ml-evs/matador#98 · Opened Aug 9, 2020
Add a command-line walkthrough Open

docs enhancement

ml-evs/matador#71 · 1 assignee · Opened Jun 23, 2020
Add pagination of HTML results table Open

HTML interface

ml-evs/odbx.science#12 · 1 assignee · Opened Jun 8, 2020
Open phase diagrams with variable chemical potentials Open

enhancement

ml-evs/matador#58 · 1 assignee · Opened Jun 2, 2020
Extend PXRD calculator for neutron scattering Open

enhancement suggestion

ml-evs/matador#54 · 1 assignee · Opened Jun 1, 2020
Add way to run tests from PyPI installation Open

build

ml-evs/matador#53 · 1 assignee · Opened Jun 1, 2020
Add per-structure bibliographic info Open

HTML interface

Difficulty 4/5 3-5 days Newbie friendliness 35/100

ml-evs/odbx.science#10 · Opened May 12, 2020
Pseudopotential filtering edge case when creating ternary hulls Open

bug

ml-evs/matador#34 · 1 assignee · Opened May 7, 2020
Replace current keyword based figure saving with direct calls to savefig Open

need refactoring

ml-evs/matador#31 · 1 assignee · Opened May 3, 2020
Scraper parameter "db" needs to be reworked Open

need refactoring

ml-evs/matador#29 · 1 assignee · Opened Apr 27, 2020
Improve display scaling on smaller devices Open

HTML interface

Difficulty 2/5 1-3 hours Newbie friendliness 35/100

ml-evs/odbx.science#7 · 1 comment · Opened Mar 4, 2020
Improve method for protecting collections on multi-user machines Open

enhancement

ml-evs/matador#5 · 1 assignee · Opened Feb 3, 2020

ml-evs

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