mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-14 16:45:18 +02:00
217 lines
7.3 KiB
Scheme
217 lines
7.3 KiB
Scheme
;; 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+)))
|
|
|