Added instal instruction and etc file

INSTALL.rst

@@ -10,6 +10,62 @@ repository <https://github.com/QuantumPackage/qp2>`_.
 
   git clone https://github.com/QuantumPackage/qp2
 
+QP has a long list of dependencies:
+
+- GNU Linux OS
+- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
+- `GNU make`_
+- `Autoconf`_
+- `Python`_ > 3.7
+- |IRPF90| : Fortran code generator
+- |EZFIO| : Easy Fortran Input/Output library generator
+- |BLAS| and |LAPACK|
+- `Zlib`_
+- `GNU Patch`_
+- |ZeroMQ| : networking library
+- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
+- |OCaml| compiler with |OPAM| package manager
+- |Ninja| : a parallel build system
+- |pkg-config| : a tool which returns information about installed libraries
+
+so we don't recommend the installation of all the dependencies by hand.
+
+Preferred installation method: Guix
+===================================
+
+|qp| is very easy to install on systems that have
+access to `Guix <https://guix.gnu.org/en>`_. To install Guix
+on your system, follow the `Guix installation instructions
+<https://guix.gnu.org/manual/en/html_node/Binary-Installation.html>`_.
+
+One Guix is installed, all the dependencies required for compiling
+and running |qp| can be installed using:
+
+.. code:: bash
+
+  guix package -L guix -m guix/manifest.scm 
+
+in the :file:`qp2` root directory.
+
+Installation on a x86_64 system without network access
+======================================================
+
+Fetch the :file:`qp2-environment.tar.gz` archive containing all the
+dependencies `here <http://localhost>`_.  Unpack the archive in the
+:file:`guix` directory:
+
+.. code:: bash
+
+   $ cd qp2/guix
+   $ wget qp2-environment.tar.gz
+   $ tar -zxf qp2-environment.tar.gz
+   $ ls
+   gnu  manifest.scm  qp2-environment.tar.gz  qp2.scm
+
+That's it!
+
+Compilation
+===========
 
 Before anything, go into your :file:`quantum_package` directory and run
 
@@ -37,34 +93,6 @@ Now all the requirements are met, you can compile the programs using
    make
 
 
-Installation of dependencies via a Conda environment
-====================================================
-
-.. code:: bash
-
-  conda env create -f qp2.yml
-
-
-
-Requirements
-============
-
-- Linux OS
-- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
-- `GNU make`_
-- `Autoconf`_
-- `Python`_ > 3.7
-- |IRPF90| : Fortran code generator
-- |EZFIO| : Easy Fortran Input/Output library generator
-- |BLAS| and |LAPACK|
-- `Zlib`_
-- `GNU Patch`_
-- |ZeroMQ| : networking library
-- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
-- |OCaml| compiler with |OPAM| package manager
-- |Ninja| : a parallel build system
-- |pkg-config| : a tool which returns information about installed libraries
-
 
 When all the dependencies have been installed, go into the :file:`config`
 directory, and copy the configuration file that corresponds to your
@@ -354,3 +382,12 @@ If you have *pip* for Python3, you can do
 
 
 
+Installation of dependencies via a Conda environment
+====================================================
+
+.. code:: bash
+
+  conda env create -f qp2.yml
+
+
+

etc/zz.guix.rc

@@ -0,0 +1,17 @@
+# Default flags for Guix
+
+export GUIX_BUILD_OPTIONS="-L $QP_ROOT/guix"
+
+export QP_GUIX_ROOT=$(ls -d $QP_ROOT/guix/gnu/store/*profile)
+
+if [[ -d "$QP_GUIX_ROOT" ]] ;
+then
+  export PATH=$QP_GUIX_ROOT/bin:$PATH
+  unset LD_LIBRARY_PATH=
+  export LIBRARY_PATH=$LIBRARY_PATH:$QP_GUIX_ROOT/lib
+  export C_INCLUDE_PATH=$C_INCLUDE_PATH:$QP_GUIX_ROOT/include
+  export CPATH=$CPATH:$QP_GUIX_ROOT/include
+fi
+
+
+

guix/manifest.scm

@@ -0,0 +1,36 @@
+;; This "manifest" file can be passed to 'guix package -m' to reproduce
+;; the content of your profile.  This is "symbolic": it only specifies
+;; package names.  To reproduce the exact same profile, you also need to
+;; capture the channels being used, as returned by "guix describe".
+;; See the "Replicating Guix" section in the manual.
+;;
+;; guix shell  --load-path="guix/"   \
+;;             --manifest="manifest.scm"
+
+(specifications->manifest
+  (list "nss-certs"
+        "ocaml-cryptokit"
+        "ocaml-zmq"
+        "git"
+        "ocaml-sexplib"
+        "ocaml-ppx-sexp-conv"
+        "ocaml-ppx-deriving"
+        "ocaml-getopt"
+        "ocamlbuild"
+        "python-resultsfile"
+        "f77_zmq"
+        "bubblewrap"
+        "ocaml-findlib"
+        "ocaml"
+        "bash"
+        "glibc-locales"
+        "python-docopt"
+        "bats"
+        "python"
+        "gmp"
+        "zeromq"
+        "zlib"
+        "ninja"
+        "openblas"
+        "gfortran-toolchain"
+        "gcc-toolchain"))

guix/qp2.scm

@@ -0,0 +1,216 @@
+;; Custom Guix module definitions for dependencies of QP
+
+(define-module (qp2)
+  #:use-module (guix download)
+  #:use-module (guix build-system dune)
+  #:use-module (guix build-system gnu)
+  #:use-module (guix build-system ocaml)
+  #:use-module (guix build-system python)
+  #:use-module (guix build-system copy)
+  #:use-module ((guix licenses) #:prefix license:)
+  #:use-module (guix packages)
+  #:use-module (gnu packages base)
+  #:use-module (gnu packages bash)
+  #:use-module (gnu packages certs)
+  #:use-module (gnu packages commencement)
+  #:use-module (gnu packages compression)
+  #:use-module (gnu packages gcc)
+  #:use-module (gnu packages maths)
+  #:use-module (gnu packages multiprecision)
+  #:use-module (gnu packages networking)
+  #:use-module (gnu packages ninja)
+  #:use-module (gnu packages ocaml)
+  #:use-module (gnu packages python)
+  #:use-module (gnu packages python-xyz)
+  #:use-module (gnu packages version-control)
+  #:use-module (gnu packages virtualization))
+
+(define-public ocaml-cryptokit
+  (package
+    (name "ocaml-cryptokit")
+    (version "1.17")
+    (source (origin
+              (method url-fetch)
+              (uri
+               "https://github.com/xavierleroy/cryptokit/archive/release117.tar.gz")
+              (sha256
+               (base32
+                "0gsgb4bwy389ndkribgk5fmzjp3fgml0xi8sd9amx3krwd1k1qak"))))
+    (build-system dune-build-system)
+    (propagated-inputs (list zlib ocaml-zarith gmp))
+    (home-page "https://github.com/xavierleroy/cryptokit")
+    (synopsis "A library of cryptographic primitives")
+    (description
+     "Cryptokit includes authenticated encryption (AES-GCM, Chacha20-Poly1305), block
+ciphers (AES, DES, 3DES), stream ciphers (Chacha20, ARCfour), public-key
+cryptography (RSA, DH), hashes (SHA-256, SHA-512, SHA-3, Blake2), MACs,
+compression, random number generation -- all presented with a compositional,
+extensible interface.")
+    (license license:lgpl2.0+)))
+
+(define-public ocaml-getopt
+  (package
+    (name "ocaml-getopt")
+    (version "20120615")
+    (source (origin
+              (method url-fetch)
+              (uri
+               "https://download.ocamlcore.org/ocaml-getopt/ocaml-getopt/20120615/ocaml-getopt-20120615.tar.gz")
+              (sha256
+               (base32
+                "1rz2mi3gddwpd249bvz6h897swiajk4d6cczrsscibwpkmdvrfwa"))))
+    (build-system ocaml-build-system)
+    (native-inputs (list ocamlbuild))
+    (home-page #f)
+    (synopsis
+     "Parsing of command line arguments (similar to GNU GetOpt) for OCaml")
+    (description
+     "General command line syntax of GNU getopt and getopt_long, but is close to the
+spirit of the Arg module.")
+    (license license:expat)))
+
+
+(define-public ocaml-stdint
+  (package
+    (name "ocaml-stdint")
+    (version "0.7.2")
+    (source (origin
+              (method url-fetch)
+              (uri
+               "https://github.com/andrenth/ocaml-stdint/releases/download/0.7.2/stdint-0.7.2.tbz")
+              (sha256
+               (base32
+                "1rkpx48k5d7ypgwzvhzc2116jri6x2mhvi2jm4zaziy9if6ijq0m"))))
+    (build-system dune-build-system)
+    (arguments `(#:tests? #f))
+    (propagated-inputs (list ocaml-odoc ocaml-base))
+    (native-inputs (list ocaml-qcheck))
+    (home-page "https://github.com/andrenth/ocaml-stdint")
+    (synopsis "Signed and unsigned integer types having specified widths")
+    (description
+     "The stdint library provides signed and unsigned integer types of various fixed
+widths: 8, 16, 24, 32, 40, 48, 56, 64 and 128 bit.  This interface is similar to
+Int32 and Int64 from the base library but provides more functions and constants
+like arithmetic and bit-wise operations, constants like maximum and minimum
+values, infix operators conversion to and from every other integer type
+(including int, float and nativeint), parsing from and conversion to readable
+strings (binary, octal, decimal, hexademical), conversion to and from buffers in
+both big endian and little endian byte order.")
+    (license license:expat)))
+
+
+(define-public ocaml-zmq
+  (package
+    (name "ocaml-zmq")
+    (version "5.1.5")
+    (source (origin
+              (method url-fetch)
+              (uri
+               "https://github.com/issuu/ocaml-zmq/releases/download/5.1.5/zmq-lwt-5.1.5.tbz")
+              (sha256
+               (base32
+                "0mkvlrr9ykmaidwch39gb7jpqnb90n50iw30rn95fg2bmcyx2iwr"))))
+    (build-system dune-build-system)
+    (arguments
+     `(#:package "zmq"
+       #:test-target "."))
+    (propagated-inputs (list zeromq ocaml-stdint))
+    (native-inputs (list ocaml-ounit2))
+    (home-page "https://github.com/issuu/ocaml-zmq")
+    (synopsis "OCaml bindings for ZeroMQ 4.x")
+    (description
+     "This library contains basic bindings for ZMQ.")
+    (license license:expat)))
+
+
+(define-public f77_zmq
+  (package
+   (name "f77_zmq")
+   (version "4.3.3")
+   (source (origin
+            (method url-fetch)
+            (uri (string-append
+                  "https://github.com/zeromq/f77_zmq/releases/download/v"
+                  version
+                  "/f77-zmq-"
+                  version
+                  ".tar.gz"))
+            (sha256
+             (base32
+              "0k70riil3fczymp17184rzfvzfvy0k8a6s9yfwyrrh2qyrz797hf"))))
+   (build-system gnu-build-system)
+   (arguments '(#:configure-flags '("--enable-silent-rules")))
+   (inputs `(
+             ("gcc", gcc)
+             ("gfortran", gfortran)
+             ("python", python)
+             ("zeromq", zeromq)
+             ))
+   (synopsis "ZeroMQ Fortran77 binding")
+   (description "Fortran77 binding for the ZeroMQ lightweight messaging library.")
+   (home-page "https://github.com/zeromq/f77_zmq")
+   (license license:lgpl2.1+)))
+
+
+(define-public python-resultsfile
+  (package
+    (name "python-resultsfile")
+    (version "2.4")
+    (source (origin
+              (method url-fetch)
+              (uri (pypi-uri "resultsFile" version))
+              (sha256
+              (base32
+                "199agrkihv3vh0y4h0gpsa5w2d24q991k4sgxmscs75nl3z8sx90"))))
+    (build-system python-build-system)
+    (home-page "https://gitlab.com/scemama/resultsFile")
+    (synopsis "Module for reading output files of quantum chemistry codes.")
+    (description "Module for reading output files of quantum chemistry codes.")
+    (license license:gpl2+)))
+
+
+
+;(define-public qp2-environment
+;  (package
+;    (name "qp2-environment")
+;    (version "2.0")
+;    (source #f)
+;    (build-system copy-build-system)
+;    (arguments
+;     '(#:install-plan #f))
+;    (inputs
+;      (list nss-certs
+;        ocaml-cryptokit
+;        ocaml-zmq
+;        git
+;        ocaml-sexplib
+;        ocaml-ppx-sexp-conv
+;        ocaml-ppx-deriving
+;        ocaml-getopt
+;        ocamlbuild
+;        python-resultsfile
+;        f77_zmq
+;        bubblewrap
+;        ocaml-findlib
+;        ocaml
+;        bash
+;        glibc-locales
+;        python-docopt
+;        bats
+;        python
+;        gmp
+;        zeromq
+;        zlib
+;        ninja
+;        openblas
+;        gfortran-toolchain
+;        gcc-toolchain))
+;    (home-page "https://quantumpackage.github.io/qp2/")
+;    (synopsis "A programming environment for wave function methods")
+;    (description "Quantum Package is an open-source programming environment for
+;    quantum chemistry specially designed for wave function methods. Its main
+;    goal is the development of determinant-driven selected configuration
+;    interaction (sCI) methods and multi-reference second-order perturbation
+;    theory (PT2).")
+;    (license license:agpl3+)))
+