Labels

ase
ase
Atomic Simulation Environment
breaking
breaking
Breaking changes
bug
bug
Something isn't working
ci
ci
Continuous integration
cp2k
cp2k
CP2K quantum chemistry package
dependencies
dependencies
Pull requests that update a dependency file
discussion
discussion
API design discussions
docs
docs
Improvements or additions to documentation
dx
dx
Developer experience
dynamic
dynamic
Bugs, issues & PRs concerning dynamic workflows
ecosystem
ecosystem
Issues concerning the larger MP ecosystem
enhancement
enhancement
Improvements to existing features
eos
eos
Equation of state
error handling
error handling
feature
feature
A new feature being added
fix
fix
Bug fix PR
forcefields
forcefields
Forcefield related
good first issue
good first issue
Good for newcomers
help wanted
help wanted
Extra attention is needed
house-keeping
house-keeping
Formatting and code quality tweaks
invalid
invalid
This doesn't seem right
linting
linting
Linting
lobster
lobster
Lobster package (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction)
magnetism
magnetism
Magnetism related
md
md
Molecular dynamics
molecules
molecules
Molecule stuff
mp
mp
MP jobs/workflows
new wf
new wf
PRs with new workflows
paper
paper
atomate2 publication
phonon
phonon
Phonon workflow related

44 labels