Labels

• bug

  bug

  Something isn't working

• build

  build

  Build system related issues (OS, compilers, meson)

• C-API

  C-API

  Concerns the ISO-C layer

• conda

  conda

  Issues related to conda version

• dependencies

  dependencies

  Pull requests that update a dependency file

• documentation

  documentation

  Improvements or additions to documentation

• driver: hessian

  driver: hessian

  Related to the numerical differentation driver

• driver: optimization

  driver: optimization

  Related to the geometry optimization driver

• duplicate

  duplicate

  This issue or pull request already exists

• easy to fix

  easy to fix

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

• enhancement

  enhancement

  New feature or request

• external

  external

  Issues related to external programs depending on this project

• formatting

  formatting

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

• help wanted

  help wanted

  Extra attention is needed

• invalid

  invalid

  This issue or pull request is not correct

• library: dftd4

  library: dftd4

• library: mctc-lib

  library: mctc-lib

  Related to the toolchain library dependency

• library: tblite

  library: tblite

  Related to the tblite library dependency

• method: aiSS

  method: aiSS

  Issues related to the aiSS docking module

• method: ALPB

  method: ALPB

  Related to the GBSA and ALPB implicit solvation model

• method: CEH

  method: CEH

  Related to the CEH charge model from `tblite`

• method: CPCM-X

  method: CPCM-X

  Issues related to the CPCM-X solvation model

• method: GFN-FF

  method: GFN-FF

  Related to the GFN-FF method

• method: GFN0

  method: GFN0

  Issue related to GFN0-xTB

• method: ONIOM

  method: ONIOM

  Related to the ONIOM scheme

• method: PBC

  method: PBC

  Issues related to periodic calculations

• method: PTB

  method: PTB

  One of the possible run types in the xtb program package. Performs a PTB calculation.

• method: xTB

  method: xTB

  Related to the xTB Hamiltonian and its parametrisations

• parallel

  parallel

  Parallelization

• Pipeline

  Pipeline

  GitHub Actions