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Added instal instruction and etc file
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INSTALL.rst
93
INSTALL.rst
@ -10,6 +10,62 @@ repository <https://github.com/QuantumPackage/qp2>`_.
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git clone https://github.com/QuantumPackage/qp2
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QP has a long list of dependencies:
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- GNU Linux OS
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- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
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- `GNU make`_
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- `Autoconf`_
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- `Python`_ > 3.7
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- |IRPF90| : Fortran code generator
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- |EZFIO| : Easy Fortran Input/Output library generator
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- |BLAS| and |LAPACK|
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- `Zlib`_
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- `GNU Patch`_
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- |ZeroMQ| : networking library
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- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
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- |OCaml| compiler with |OPAM| package manager
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- |Ninja| : a parallel build system
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- |pkg-config| : a tool which returns information about installed libraries
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so we don't recommend the installation of all the dependencies by hand.
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Preferred installation method: Guix
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===================================
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|qp| is very easy to install on systems that have
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access to `Guix <https://guix.gnu.org/en>`_. To install Guix
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on your system, follow the `Guix installation instructions
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<https://guix.gnu.org/manual/en/html_node/Binary-Installation.html>`_.
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One Guix is installed, all the dependencies required for compiling
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and running |qp| can be installed using:
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.. code:: bash
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guix package -L guix -m guix/manifest.scm
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in the :file:`qp2` root directory.
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Installation on a x86_64 system without network access
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======================================================
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Fetch the :file:`qp2-environment.tar.gz` archive containing all the
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dependencies `here <http://localhost>`_. Unpack the archive in the
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:file:`guix` directory:
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.. code:: bash
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$ cd qp2/guix
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$ wget qp2-environment.tar.gz
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$ tar -zxf qp2-environment.tar.gz
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$ ls
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gnu manifest.scm qp2-environment.tar.gz qp2.scm
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That's it!
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Compilation
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===========
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Before anything, go into your :file:`quantum_package` directory and run
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@ -37,34 +93,6 @@ Now all the requirements are met, you can compile the programs using
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make
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Installation of dependencies via a Conda environment
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====================================================
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.. code:: bash
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conda env create -f qp2.yml
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Requirements
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============
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- Linux OS
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- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
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- `GNU make`_
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- `Autoconf`_
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- `Python`_ > 3.7
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- |IRPF90| : Fortran code generator
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- |EZFIO| : Easy Fortran Input/Output library generator
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- |BLAS| and |LAPACK|
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- `Zlib`_
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- `GNU Patch`_
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- |ZeroMQ| : networking library
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- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
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- |OCaml| compiler with |OPAM| package manager
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- |Ninja| : a parallel build system
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- |pkg-config| : a tool which returns information about installed libraries
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When all the dependencies have been installed, go into the :file:`config`
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directory, and copy the configuration file that corresponds to your
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@ -354,3 +382,12 @@ If you have *pip* for Python3, you can do
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Installation of dependencies via a Conda environment
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====================================================
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.. code:: bash
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conda env create -f qp2.yml
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17
etc/zz.guix.rc
Normal file
17
etc/zz.guix.rc
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@ -0,0 +1,17 @@
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# Default flags for Guix
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export GUIX_BUILD_OPTIONS="-L $QP_ROOT/guix"
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export QP_GUIX_ROOT=$(ls -d $QP_ROOT/guix/gnu/store/*profile)
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if [[ -d "$QP_GUIX_ROOT" ]] ;
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then
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export PATH=$QP_GUIX_ROOT/bin:$PATH
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unset LD_LIBRARY_PATH=
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export LIBRARY_PATH=$LIBRARY_PATH:$QP_GUIX_ROOT/lib
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export C_INCLUDE_PATH=$C_INCLUDE_PATH:$QP_GUIX_ROOT/include
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export CPATH=$CPATH:$QP_GUIX_ROOT/include
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fi
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36
guix/manifest.scm
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36
guix/manifest.scm
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@ -0,0 +1,36 @@
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;; This "manifest" file can be passed to 'guix package -m' to reproduce
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;; the content of your profile. This is "symbolic": it only specifies
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;; package names. To reproduce the exact same profile, you also need to
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;; capture the channels being used, as returned by "guix describe".
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;; See the "Replicating Guix" section in the manual.
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;;
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;; guix shell --load-path="guix/" \
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;; --manifest="manifest.scm"
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(specifications->manifest
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(list "nss-certs"
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"ocaml-cryptokit"
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"ocaml-zmq"
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"git"
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"ocaml-sexplib"
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"ocaml-ppx-sexp-conv"
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"ocaml-ppx-deriving"
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"ocaml-getopt"
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"ocamlbuild"
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"python-resultsfile"
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"f77_zmq"
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"bubblewrap"
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"ocaml-findlib"
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"ocaml"
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"bash"
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"glibc-locales"
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"python-docopt"
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"bats"
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"python"
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"gmp"
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"zeromq"
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"zlib"
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"ninja"
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"openblas"
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"gfortran-toolchain"
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"gcc-toolchain"))
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guix/qp2.scm
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216
guix/qp2.scm
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@ -0,0 +1,216 @@
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;; Custom Guix module definitions for dependencies of QP
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(define-module (qp2)
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#:use-module (guix download)
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#:use-module (guix build-system dune)
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#:use-module (guix build-system gnu)
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#:use-module (guix build-system ocaml)
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#:use-module (guix build-system python)
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#:use-module (guix build-system copy)
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#:use-module ((guix licenses) #:prefix license:)
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#:use-module (guix packages)
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#:use-module (gnu packages base)
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#:use-module (gnu packages bash)
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#:use-module (gnu packages certs)
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#:use-module (gnu packages commencement)
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#:use-module (gnu packages compression)
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#:use-module (gnu packages gcc)
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#:use-module (gnu packages maths)
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#:use-module (gnu packages multiprecision)
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#:use-module (gnu packages networking)
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#:use-module (gnu packages ninja)
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#:use-module (gnu packages ocaml)
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#:use-module (gnu packages python)
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#:use-module (gnu packages python-xyz)
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#:use-module (gnu packages version-control)
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#:use-module (gnu packages virtualization))
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(define-public ocaml-cryptokit
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(package
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(name "ocaml-cryptokit")
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(version "1.17")
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(source (origin
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(method url-fetch)
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(uri
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"https://github.com/xavierleroy/cryptokit/archive/release117.tar.gz")
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(sha256
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(base32
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"0gsgb4bwy389ndkribgk5fmzjp3fgml0xi8sd9amx3krwd1k1qak"))))
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(build-system dune-build-system)
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(propagated-inputs (list zlib ocaml-zarith gmp))
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(home-page "https://github.com/xavierleroy/cryptokit")
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(synopsis "A library of cryptographic primitives")
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(description
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"Cryptokit includes authenticated encryption (AES-GCM, Chacha20-Poly1305), block
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ciphers (AES, DES, 3DES), stream ciphers (Chacha20, ARCfour), public-key
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cryptography (RSA, DH), hashes (SHA-256, SHA-512, SHA-3, Blake2), MACs,
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compression, random number generation -- all presented with a compositional,
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extensible interface.")
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(license license:lgpl2.0+)))
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(define-public ocaml-getopt
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(package
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(name "ocaml-getopt")
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(version "20120615")
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(source (origin
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(method url-fetch)
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(uri
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"https://download.ocamlcore.org/ocaml-getopt/ocaml-getopt/20120615/ocaml-getopt-20120615.tar.gz")
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(sha256
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(base32
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"1rz2mi3gddwpd249bvz6h897swiajk4d6cczrsscibwpkmdvrfwa"))))
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(build-system ocaml-build-system)
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(native-inputs (list ocamlbuild))
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(home-page #f)
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(synopsis
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"Parsing of command line arguments (similar to GNU GetOpt) for OCaml")
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(description
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"General command line syntax of GNU getopt and getopt_long, but is close to the
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spirit of the Arg module.")
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(license license:expat)))
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(define-public ocaml-stdint
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(package
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(name "ocaml-stdint")
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(version "0.7.2")
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(source (origin
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(method url-fetch)
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(uri
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"https://github.com/andrenth/ocaml-stdint/releases/download/0.7.2/stdint-0.7.2.tbz")
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(sha256
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(base32
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"1rkpx48k5d7ypgwzvhzc2116jri6x2mhvi2jm4zaziy9if6ijq0m"))))
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(build-system dune-build-system)
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(arguments `(#:tests? #f))
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(propagated-inputs (list ocaml-odoc ocaml-base))
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(native-inputs (list ocaml-qcheck))
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(home-page "https://github.com/andrenth/ocaml-stdint")
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(synopsis "Signed and unsigned integer types having specified widths")
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(description
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"The stdint library provides signed and unsigned integer types of various fixed
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widths: 8, 16, 24, 32, 40, 48, 56, 64 and 128 bit. This interface is similar to
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Int32 and Int64 from the base library but provides more functions and constants
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like arithmetic and bit-wise operations, constants like maximum and minimum
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values, infix operators conversion to and from every other integer type
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(including int, float and nativeint), parsing from and conversion to readable
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strings (binary, octal, decimal, hexademical), conversion to and from buffers in
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both big endian and little endian byte order.")
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(license license:expat)))
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(define-public ocaml-zmq
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(package
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(name "ocaml-zmq")
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(version "5.1.5")
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(source (origin
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(method url-fetch)
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(uri
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"https://github.com/issuu/ocaml-zmq/releases/download/5.1.5/zmq-lwt-5.1.5.tbz")
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(sha256
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(base32
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"0mkvlrr9ykmaidwch39gb7jpqnb90n50iw30rn95fg2bmcyx2iwr"))))
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(build-system dune-build-system)
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(arguments
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`(#:package "zmq"
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#:test-target "."))
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(propagated-inputs (list zeromq ocaml-stdint))
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(native-inputs (list ocaml-ounit2))
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(home-page "https://github.com/issuu/ocaml-zmq")
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(synopsis "OCaml bindings for ZeroMQ 4.x")
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(description
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"This library contains basic bindings for ZMQ.")
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(license license:expat)))
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(define-public f77_zmq
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(package
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(name "f77_zmq")
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(version "4.3.3")
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(source (origin
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(method url-fetch)
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(uri (string-append
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"https://github.com/zeromq/f77_zmq/releases/download/v"
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version
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"/f77-zmq-"
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version
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".tar.gz"))
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(sha256
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(base32
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"0k70riil3fczymp17184rzfvzfvy0k8a6s9yfwyrrh2qyrz797hf"))))
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(build-system gnu-build-system)
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(arguments '(#:configure-flags '("--enable-silent-rules")))
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(inputs `(
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("gcc", gcc)
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("gfortran", gfortran)
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("python", python)
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("zeromq", zeromq)
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))
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(synopsis "ZeroMQ Fortran77 binding")
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(description "Fortran77 binding for the ZeroMQ lightweight messaging library.")
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(home-page "https://github.com/zeromq/f77_zmq")
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(license license:lgpl2.1+)))
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(define-public python-resultsfile
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(package
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(name "python-resultsfile")
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(version "2.4")
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(source (origin
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(method url-fetch)
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(uri (pypi-uri "resultsFile" version))
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(sha256
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(base32
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"199agrkihv3vh0y4h0gpsa5w2d24q991k4sgxmscs75nl3z8sx90"))))
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(build-system python-build-system)
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(home-page "https://gitlab.com/scemama/resultsFile")
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(synopsis "Module for reading output files of quantum chemistry codes.")
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(description "Module for reading output files of quantum chemistry codes.")
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(license license:gpl2+)))
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;(define-public qp2-environment
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; (package
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; (name "qp2-environment")
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; (version "2.0")
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; (source #f)
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; (build-system copy-build-system)
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; (arguments
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; '(#:install-plan #f))
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; (inputs
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; (list nss-certs
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; ocaml-cryptokit
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; ocaml-zmq
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; git
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; ocaml-sexplib
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; ocaml-ppx-sexp-conv
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; ocaml-ppx-deriving
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; ocaml-getopt
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; ocamlbuild
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; python-resultsfile
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; f77_zmq
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; bubblewrap
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; ocaml-findlib
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; ocaml
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; bash
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; glibc-locales
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; python-docopt
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; bats
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; python
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; gmp
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; zeromq
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; zlib
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; ninja
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; openblas
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; gfortran-toolchain
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; gcc-toolchain))
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; (home-page "https://quantumpackage.github.io/qp2/")
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; (synopsis "A programming environment for wave function methods")
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; (description "Quantum Package is an open-source programming environment for
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; quantum chemistry specially designed for wave function methods. Its main
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; goal is the development of determinant-driven selected configuration
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; interaction (sCI) methods and multi-reference second-order perturbation
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; theory (PT2).")
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; (license license:agpl3+)))
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