QCaml (Quantum Camel)
QCaml is a quantum chemistry software written in OCaml.
Requirements
- BLAS/LAPACK : Linear algebra
- LaCaml : LAPACK OCaml interface
- gmp : GNU Multiple Precision arithmetic library
- Zarith : Arbitrary-precision integers
- GetOpt : Parsing of command-line
- Alcotest : Lightweight testing framework
- odoc-ltxhtml : https://github.com/akabe/odoc-ltxhtml
opam install dune lacaml getopt alcotest zarith camlp-streams
To use the Intel MKL library:
export LACAML_LIBS="-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_rt -lpthread -lm -ldl"
opam install --assume-depexts lacaml
How to build the project
Run make to compile the libraries and executables that are
meant to be installed.
$ make
How to run tests
$ make test
How to use local libraries interactively
Use dune utop DIR where DIR if the folder contains the dune
file for a library. For instance, our sub2 sample library can be
used as follows:
$ dune utop sub2/lib
...
utop # Proj_sub2.A.do_something ();;
1525373137.245 seconds have elapsed since 1970-01-01T00:00:00.
- : unit = ()
Installation
The project can be installed with or without opam. Without opam, you can run the following which relies directly on dune:
$ make install
Similarly:
$ make uninstall
With opam, you can install the current development version of your project as a single opam package. It will override the currently installed package of the same name, if any:
$ opam pin add QCaml .
For more information on opam pin, please consult the opam documentation.
The advantage of the opam-based method is that other opam packages can depend on this one, and opam will recompile them automatically as necessary.
Profiling
The Landmarks memory profiler can be used.