PIC
PIC is named after the Huastec word PIC which means otter.
A work in progress on writing a cool backend for Fortan applications focused on Quantum Chemistry software.
Building and dependencies
There’s two build systems included in the present version, CMake and the Fortran Package Manager.
The dependencies of the project are, as of now, CMake (if using cmake), MPI, OpenMP, and a BLAS/LAPACK library.
Documentation
The code itself is documented using FORD and the documentation is available here.
Comments in the code that are prefixed with !! are considered documentation comments and will be processed by FORD. Comments without that prefix are considered regular comments and will not be processed by FORD. So, please do not use !! for your comments unless you want them to be included in the documentation.
CMake
CMake offers a very modular build of PIC, the following options are available and can be triggered by -DPIC_ENABLE_XYZ=ON/OFF
| Option Name | Default | Description |
|---|---|---|
PIC_DEFAULT_INT8 |
OFF |
Use 8-byte integers as default |
PIC_ENABLE_MPI |
OFF |
Enable the use of MPI in PIC |
PIC_ENABLE_OMP |
OFF |
Enable the use of OpenMP in PIC |
PIC_ENABLE_BLAS |
OFF |
Enable BLAS/LAPACK libraries in PIC |
PIC_ENABLE_TESTING |
ON |
Enable testing for PIC |
PIC_ENABLE_JONQUIL |
OFF |
Enable Jonquil for JSON/TOML handling |
Advanced options:
| Option Name | Default | Description |
|---|---|---|
PIC_USE_VAPAA |
OFF |
Use vapaa for binding to MPI |
Information on vapaa see here which is my personal fork which is pulled from here, and Jeff’s project.
Will update to use the orignal project at a later date.
Building:
mkdir build
cd build
cmake ../
make -j
ctest
FPM
Install the FPM following the instructions and then simply: fpm build