README.md
March 13, 2024 · View on GitHub
Using CREST subprojects
Newer versions of CREST use external projects:
| Library | Description | Build Option | git submodule | CMake build | meson build |
|---|---|---|---|---|---|
toml-f | A TOML parser for Fortran | -DWITH_TOMLF=true (default) | ✅ | ✅ | ✅ |
gfn0 | A GFN0-xTB standalone library | -DWITH_GFN0=true (default) | ✅ | ✅ | ✅ |
gfnff | A GFN-FF standalone library | -DWITH_GFNFF=true (default) | ✅ | ✅ | ✅ |
tblite | A lightweight implementation of the GFN1 and GFN2-xTB Hamiltonians | -DWITH_TBLITE=true (default) | ✅ | ✅ | ✅ |
lwoniom | A lightweight ONIOM implementation | -DWITH_LWONIOM=true (default) | ✅ | ✅ | ✅ |
Both cmake and meson should be able to handle the download automatically (with meson being a little bit better at this). The build option can be specified in the respective setup step.
However, some projects are also set up as git submodules (see table) if you want to download the most current commits by hand.
To do so, in the CREST main directory use
git submodule init
git submodule update
which should check out all the subprojects.
To update the submodule sources from the respective remote branches
git submodule update --remote
can be used.
Alternatively, a source directory of the respective project can be placed in the subprojects directory, or a symbolic link can be set.