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Added instal instruction and etc file

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Anthony Scemama 2022-11-07 17:16:45 +01:00
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93
INSTALL.rst
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@ -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


17
etc/zz.guix.rc Normal file
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@ -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

36
guix/manifest.scm Normal file
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@ -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"))

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guix/qp2.scm Normal file
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@ -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+)))