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86 lines
1.9 KiB
Markdown
86 lines
1.9 KiB
Markdown
QCaml (Quantum Camel)
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=====================
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<img src="data/chamo_bg.png" width="300" >
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QCaml is a quantum chemistry software written in OCaml.
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Requirements
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------------
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* BLAS/LAPACK : Linear algebra
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* LaCaml : LAPACK OCaml interface
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* gmp : GNU Multiple Precision arithmetic library
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* Zarith : Arbitrary-precision integers
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* GetOpt : Parsing of command-line
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* Alcotest : Lightweight testing framework
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* odoc-ltxhtml : https://github.com/akabe/odoc-ltxhtml
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```bash
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opam install dune lacaml getopt alcotest zarith camlp-streams
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```
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To use the Intel MKL library:
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```bash
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export LACAML_LIBS="-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_rt -lpthread -lm -ldl"
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opam install --assume-depexts lacaml
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```
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How to build the project
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------------------------
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Run `make` to compile the libraries and executables that are
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meant to be installed.
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```
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$ make -j
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```
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How to run tests
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----------------
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```
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$ make test
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```
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How to use local libraries interactively
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----------------------------------------
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Use `dune utop DIR` where DIR if the folder contains the `dune`
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file for a library. For instance, our `sub2` sample library can be
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used as follows:
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```
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$ dune utop sub2/lib
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...
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utop # Proj_sub2.A.do_something ();;
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1525373137.245 seconds have elapsed since 1970-01-01T00:00:00.
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- : unit = ()
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```
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Installation
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------------
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The project can be installed with or without opam.
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Without opam, you can run the following which relies directly on
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dune:
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```
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$ make install
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```
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Similarly:
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```
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$ make uninstall
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```
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With opam, you can install the current development version of your
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project as a single opam package. It will override the currently
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installed package of the same name, if any:
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```
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$ opam pin add QCaml .
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```
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For more information on `opam pin`, please consult the opam documentation.
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The advantage of the opam-based method is that other opam packages can
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depend on this one, and opam will recompile them automatically as
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necessary.
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