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authorSebastian Ehlert <28669218+awvwgk@users.noreply.github.com>2022-06-14 15:05:01 +0200
committerGitHub <noreply@github.com>2022-06-14 15:05:01 +0200
commit3db96aa8922519dd04d6996e2ac585812f5edf0c (patch)
tree76a1d9560d3d164d7103b1b28cf3803e1a97f4dd /var
parentc7628d768a096333fd94c01ccdf756313cab7dab (diff)
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simple-dftd3: add package and dependencies (#31046)
- add simple-dftd3 (version 0.6.0, 0.5.1) - add mctc-lib (version 0.3.0) - add toml-f (version 0.2.3) - update dftd4 (version 3.4.0, use mctc-lib as actual dependency) - update json-fortran (version 8.*, make static library PIC)
Diffstat (limited to 'var')
-rw-r--r--var/spack/repos/builtin/packages/dftd4/package.py2
-rw-r--r--var/spack/repos/builtin/packages/json-fortran/package.py32
-rw-r--r--var/spack/repos/builtin/packages/mctc-lib/package.py31
-rw-r--r--var/spack/repos/builtin/packages/simple-dftd3/package.py40
-rw-r--r--var/spack/repos/builtin/packages/toml-f/package.py28
5 files changed, 123 insertions, 10 deletions
diff --git a/var/spack/repos/builtin/packages/dftd4/package.py b/var/spack/repos/builtin/packages/dftd4/package.py
index 99d019af40..13081e8120 100644
--- a/var/spack/repos/builtin/packages/dftd4/package.py
+++ b/var/spack/repos/builtin/packages/dftd4/package.py
@@ -28,6 +28,7 @@ class Dftd4(MesonPackage):
depends_on("blas")
depends_on("cmake", type="build")
depends_on("lapack")
+ depends_on("mctc-lib")
depends_on("meson@0.57.1:", type="build") # mesonbuild/meson#8377
depends_on("pkgconfig", type="build")
depends_on("py-cffi", when="+python")
@@ -43,6 +44,7 @@ class Dftd4(MesonPackage):
lapack = "auto"
return [
+ "--wrap-mode=nodownload",
"-Dlapack={0}".format(lapack),
"-Dopenmp={0}".format(str("+openmp" in self.spec).lower()),
"-Dpython={0}".format(str("+python" in self.spec).lower()),
diff --git a/var/spack/repos/builtin/packages/json-fortran/package.py b/var/spack/repos/builtin/packages/json-fortran/package.py
index 3acf173576..c2734c4a4f 100644
--- a/var/spack/repos/builtin/packages/json-fortran/package.py
+++ b/var/spack/repos/builtin/packages/json-fortran/package.py
@@ -10,22 +10,34 @@ class JsonFortran(CMakePackage):
"""A Fortran 2008 JSON API"""
homepage = "https://jacobwilliams.github.io/json-fortran/"
- url = "https://github.com/jacobwilliams/json-fortran/archive/7.0.0.tar.gz"
-
- version('7.1.0', sha256='e7aa1f6e09b25ebacb17188147380c3f8c0a254754cd24869c001745fcecc9e6')
- version('7.0.0', sha256='9b5b6235489b27d572bbc7620ed8e039fa9d4d14d41b1581b279be9db499f32c')
- version('6.11.0', sha256='0ce38236a0debcd775108684b835f9f92ca9d6594da714c0025014fe9f03eec3')
-
- depends_on('cmake@2.8.8:', type='build')
+ url = "https://github.com/jacobwilliams/json-fortran/archive/8.3.0.tar.gz"
+ git = "https://github.com/jacobwilliams"
+
+ version("master", branch="master")
+ version("8.3.0", "5fe9ad709a726416cec986886503e0526419742e288c4e43f63c1c22026d1e8a")
+ version("8.2.5", "16eec827f64340c226ba9a8463f001901d469bc400a1e88b849f258f9ef0d100")
+ version("8.2.4", "7b4e0aecdb92705918f15e3094022325bb14c9ea620d7eba6a4facf9ef8f27f3")
+ version("8.2.3", "884ef4f955eecaf18d52e818738089ab3924981fb510ef3671ad3f62ac7c6af1")
+ version("8.2.2", "3228496c9a10aa01da7694196ec5cd8cd463099be734207dac93e2097ea5279d")
+ version("8.2.1", "428fb2e708cce3a29f9bbc84ce63f112a2eb44fd1b0d2a88d83c86583ca83ed4")
+ version("8.2.0", "df9986c4ecad996f3be3d6855397141e63721207fe90e1500ae0df587d46481f")
+ version("8.1.0", "4f4b3bf102d7e22327b0e4b8a3cadd8c3e453c969547ec21cd2429ed7d4c5404")
+ version("8.0.0", "2c9c62117a2548e2cddf55acf7b726b529c044ed0f1eefe14dc69910a54a7bfd")
+ version("7.1.0", "e7aa1f6e09b25ebacb17188147380c3f8c0a254754cd24869c001745fcecc9e6")
+ version("7.0.0", "9b5b6235489b27d572bbc7620ed8e039fa9d4d14d41b1581b279be9db499f32c")
+ version("6.11.0", "0ce38236a0debcd775108684b835f9f92ca9d6594da714c0025014fe9f03eec3")
+
+ depends_on("cmake@2.8.8:", type="build")
def cmake_args(self):
return [
- '-DSKIP_DOC_GEN:BOOL=ON',
- '-DUSE_GNU_INSTALL_CONVENTION=ON',
+ "-DCMAKE_POSITION_INDEPENDENT_CODE=ON",
+ "-DSKIP_DOC_GEN:BOOL=ON",
+ "-DUSE_GNU_INSTALL_CONVENTION=ON",
]
def check(self):
# `make check` works but `make test` doesn't:
# https://github.com/jacobwilliams/json-fortran/issues/154
with working_dir(self.build_directory):
- make('check')
+ make("check")
diff --git a/var/spack/repos/builtin/packages/mctc-lib/package.py b/var/spack/repos/builtin/packages/mctc-lib/package.py
new file mode 100644
index 0000000000..bcdf8a5b1a
--- /dev/null
+++ b/var/spack/repos/builtin/packages/mctc-lib/package.py
@@ -0,0 +1,31 @@
+# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+from spack.package import *
+
+
+class MctcLib(MesonPackage):
+ """Modular computation toolchain library for quantum chemistry file IO"""
+
+ homepage = "https://github.com/grimme-lab/mctc-lib"
+ url = "https://github.com/grimme-lab/mctc-lib/releases/download/v0.3.0/mctc-lib-0.3.0.tar.xz"
+ git = "https://github.com/grimme-lab/mctc-lib"
+
+ maintainers = ["awvwgk"]
+
+ version("main", branch="main")
+ version('0.3.0', '81f3edbf322e6e28e621730a796278498b84af0f221f785c537a315312059bf0')
+
+ variant("json", default=False, description="Enable support for JSON")
+
+ depends_on("meson@0.57.2:", type="build")
+ depends_on("json-fortran@8:", when="+json")
+ depends_on("pkgconfig", type="build")
+
+ def meson_args(self):
+ return [
+ "--wrap-mode=nodownload",
+ "-Djson={0}".format("enabled" if "+json" in self.spec else "disabled"),
+ ]
diff --git a/var/spack/repos/builtin/packages/simple-dftd3/package.py b/var/spack/repos/builtin/packages/simple-dftd3/package.py
new file mode 100644
index 0000000000..29af724a98
--- /dev/null
+++ b/var/spack/repos/builtin/packages/simple-dftd3/package.py
@@ -0,0 +1,40 @@
+# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+from spack.package import *
+
+
+class SimpleDftd3(MesonPackage):
+ """
+ Simple reimplementation of the DFT-D3 dispersion correction
+ """
+
+ homepage = "https://dftd3.readthedocs.io"
+ url = "https://github.com/dftd3/simple-dftd3/releases/download/v0.6.0/s-dftd3-0.6.0-source.tar.xz"
+ git = "https://github.com/dftd3/simple-dftd3.git"
+
+ maintainers = ["awvwgk"]
+
+ version("main", branch="main")
+ version('0.6.0', 'c057361565f570cb128489c70131487f71b6891a40e5292dfe37041596810dfe')
+ version('0.5.1', '0411fdaebe438f652a970cb232ae3199c4cc840366ed05fda4c38e634632040d')
+
+ variant("openmp", default=True, description="Use OpenMP parallelisation")
+ variant("python", default=False, description="Build Python extension module")
+
+ depends_on("mctc-lib")
+ depends_on("meson@0.57.1:", type="build") # mesonbuild/meson#8377
+ depends_on("pkgconfig", type="build")
+ depends_on("toml-f")
+ depends_on("py-cffi", when="+python")
+ depends_on("python@3.6:", when="+python")
+
+ def meson_args(self):
+
+ return [
+ "--wrap-mode=nodownload",
+ "-Dopenmp={0}".format(str("+openmp" in self.spec).lower()),
+ "-Dpython={0}".format(str("+python" in self.spec).lower()),
+ ]
diff --git a/var/spack/repos/builtin/packages/toml-f/package.py b/var/spack/repos/builtin/packages/toml-f/package.py
new file mode 100644
index 0000000000..53021b1099
--- /dev/null
+++ b/var/spack/repos/builtin/packages/toml-f/package.py
@@ -0,0 +1,28 @@
+# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+from spack.package import *
+
+
+class TomlF(MesonPackage):
+ """
+ TOML parser implementation for data serialization and deserialization in Fortran
+ """
+
+ homepage = "https://toml-f.readthedocs.io"
+ url = "https://github.com/toml-f/toml-f/releases/download/v0.2.3/toml-f-0.2.3.tar.xz"
+ git = "https://github.com/toml-f/toml-f.git"
+
+ maintainers = ["awvwgk"]
+
+ version("main", branch="main")
+ version("0.2.3", "2dca7ff6d3e35415cd92454c31560d2b656c014af8236be09c54c13452e4539c")
+
+ depends_on("meson@0.57.2:", type="build")
+
+ def meson_args(self):
+ return [
+ "--wrap-mode=nodownload",
+ ]