Labels

• bug

  Something isn't working
• build

  Build system related issues (OS, compilers, meson)
• C-API

  Concerns the ISO-C layer
• conda

  Issues related to conda version
• dependencies

  Pull requests that update a dependency file
• documentation

  Improvements or additions to documentation
• driver: hessian

  Related to the numerical differentation driver
• driver: optimization

  Related to the geometry optimization driver
• duplicate

  This issue or pull request already exists
• easy to fix

  This issue has a low difficulty and little entry-barrier, great to get started with this project
• enhancement

  New feature or request
• external

  Issues related to external programs depending on this project
• formatting

  Reformat files using a valid Fortran formatter, such as findent or fprettify.
• help wanted

  Extra attention is needed
• invalid

  This issue or pull request is not correct
• library: dftd4
• library: mctc-lib

  Related to the toolchain library dependency
• library: tblite

  Related to the tblite library dependency
• method: aiSS

  Issues related to the aiSS docking module
• method: ALPB

  Related to the GBSA and ALPB implicit solvation model
• method: CEH

  Related to the CEH charge model from `tblite`
• method: CPCM-X

  Issues related to the CPCM-X solvation model
• method: GFN-FF

  Related to the GFN-FF method
• method: GFN0

  Issue related to GFN0-xTB
• method: ONIOM

  Related to the ONIOM scheme
• method: PBC

  Issues related to periodic calculations
• method: PTB

  One of the possible run types in the xtb program package. Performs a PTB calculation.
• method: xTB

  Related to the xTB Hamiltonian and its parametrisations
• parallel

  Parallelization
• Pipeline

  GitHub Actions