From 4fbadeb08ada3067f1c0ebec50529ec03a305b06 Mon Sep 17 00:00:00 2001 From: easybuild Date: Mon, 13 Mar 2023 17:11:24 +0100 Subject: [PATCH] new file: a/ANSYS/ANSYS-2023R1-intel-2022a.eb new file: b/Boost/Boost-1.79.0-intel-compilers-2022.1.0.eb new file: c/CheMPS2/CheMPS2-1.8.12-intel-2022a.eb new file: g/gau2grid/gau2grid-2.0.7-intel-2022a-lmax-5-psi4.eb new file: m/mctc-lib/mctc-lib-0.3.1-GCC-11.2.0.eb new file: m/msgpack/msgpack-1.0.5-GCCcore-11.3.0.eb new file: p/Pint/Pint-0.20.1-GCCcore-11.3.0.eb new file: p/pydantic/pydantic-1.10.6-GCCcore-11.3.0.eb new file: q/qcengine/qcengine-0.24.1-foss-2021b.eb new file: q/qcengine/qcengine-0.24.1-psi4.patch new file: q/qcengine/qcengine-0.26.0-foss-2021b.eb new file: q/qcengine/qcengine-0.26.0-psi4.patch new file: s/simple-dftd3/simple-dftd3-0.7.0-foss-2021b.eb deleted: c/CheMPS2/CheMPS2-1.8.9-intel-2021a.eb --- a/ANSYS/ANSYS-2023R1-intel-2022a.eb | 36 +++++++++++++ .../Boost-1.79.0-intel-compilers-2022.1.0.eb | 33 ++++++++++++ ...2021a.eb => CheMPS2-1.8.12-intel-2022a.eb} | 10 ++-- .../gau2grid-2.0.7-intel-2022a-lmax-5-psi4.eb | 49 ++++++++++++++++++ m/mctc-lib/mctc-lib-0.3.1-GCC-11.2.0.eb | 24 +++++++++ m/msgpack/msgpack-1.0.5-GCCcore-11.3.0.eb | 30 +++++++++++ p/Pint/Pint-0.20.1-GCCcore-11.3.0.eb | 30 +++++++++++ p/pydantic/pydantic-1.10.6-GCCcore-11.3.0.eb | 32 ++++++++++++ q/qcengine/qcengine-0.24.1-foss-2021b.eb | 49 ++++++++++++++++++ q/qcengine/qcengine-0.24.1-psi4.patch | 20 ++++++++ q/qcengine/qcengine-0.26.0-foss-2021b.eb | 51 +++++++++++++++++++ q/qcengine/qcengine-0.26.0-psi4.patch | 20 ++++++++ .../simple-dftd3-0.7.0-foss-2021b.eb | 43 ++++++++++++++++ 13 files changed, 422 insertions(+), 5 deletions(-) create mode 100644 a/ANSYS/ANSYS-2023R1-intel-2022a.eb create mode 100644 b/Boost/Boost-1.79.0-intel-compilers-2022.1.0.eb rename c/CheMPS2/{CheMPS2-1.8.9-intel-2021a.eb => CheMPS2-1.8.12-intel-2022a.eb} (78%) create mode 100644 g/gau2grid/gau2grid-2.0.7-intel-2022a-lmax-5-psi4.eb create mode 100644 m/mctc-lib/mctc-lib-0.3.1-GCC-11.2.0.eb create mode 100644 m/msgpack/msgpack-1.0.5-GCCcore-11.3.0.eb create mode 100644 p/Pint/Pint-0.20.1-GCCcore-11.3.0.eb create mode 100644 p/pydantic/pydantic-1.10.6-GCCcore-11.3.0.eb create mode 100644 q/qcengine/qcengine-0.24.1-foss-2021b.eb create mode 100644 q/qcengine/qcengine-0.24.1-psi4.patch create mode 100644 q/qcengine/qcengine-0.26.0-foss-2021b.eb create mode 100644 q/qcengine/qcengine-0.26.0-psi4.patch create mode 100644 s/simple-dftd3/simple-dftd3-0.7.0-foss-2021b.eb diff --git a/a/ANSYS/ANSYS-2023R1-intel-2022a.eb b/a/ANSYS/ANSYS-2023R1-intel-2022a.eb new file mode 100644 index 00000000..c9f816ef --- /dev/null +++ b/a/ANSYS/ANSYS-2023R1-intel-2022a.eb @@ -0,0 +1,36 @@ +# IT4Innovations 2023 +# JK + +name = 'ANSYS' +version = '2023R1' + +homepage = 'http://www.ansys.com' +description = """ANSYS simulation software enables organizations to confidently predict + how their products will operate in the real world. We believe that every product is + a promise of something greater. """ + +toolchain = {'name': 'intel', 'version': '2022a'} + +sources = [ + {'filename': '%(name)s%(version)s_LINX64_DISK1.iso', 'extract_cmd': '7z x -aos %s'}, + {'filename': '%(name)s%(version)s_LINX64_DISK2.iso', 'extract_cmd': '7z x -aos %s'}, + {'filename': '%(name)s%(version)s_LINX64_DISK3.iso', 'extract_cmd': '7z x -aos %s'}, +] +checksums = [ + {'ANSYS2023R1_LINX64_DISK1.iso': 'fa3f75c1fa14ae7cf2da56e9912151b4'}, + {'ANSYS2023R1_LINX64_DISK2.iso': '7cd1c490aeeeede3b8651c747002e4f2'}, + {'ANSYS2023R1_LINX64_DISK3.iso': '677341a8fd5cb45535115345c7dd55b9'}, +] + +dependencies = [ + ('libGLU', '9.0.2'), + ('libnsl', '2.0.0'), +] + +osdependencies = [('p7zip', 'p7zip-plugins')] + +import os +license_server = os.getenv('EB_ANSYS_LICENSE_SERVER', 'license2021.it4i.cz') +license_server_port = os.getenv('EB_ANSYS_LICENSE_SERVER_PORT', '2325:1055') + +moduleclass = 'tools' diff --git a/b/Boost/Boost-1.79.0-intel-compilers-2022.1.0.eb b/b/Boost/Boost-1.79.0-intel-compilers-2022.1.0.eb new file mode 100644 index 00000000..dbb53877 --- /dev/null +++ b/b/Boost/Boost-1.79.0-intel-compilers-2022.1.0.eb @@ -0,0 +1,33 @@ +# IT4Innovations 2023 +# JK + +name = 'Boost' +version = '1.79.0' + +homepage = 'https://www.boost.org/' +description = """Boost provides free peer-reviewed portable C++ source libraries.""" + +toolchain = {'name': 'intel-compilers', 'version': '2022.1.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://boostorg.jfrog.io/artifactory/main/release/%(version)s/source/'] +sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))] +checksums = ['273f1be93238a068aba4f9735a4a2b003019af067b9c183ed227780b8f36062c'] + +dependencies = [ + ('bzip2', '1.0.8'), + ('zlib', '1.2.12'), + ('XZ', '5.2.5'), + ('ICU', '71.1'), +] + +#preconfigopts = "sed -i 's/-static//g' tools/build/src/engine/build.sh && " +# fix test_toolset function so it works correctly for intel-linux toolset; +# see also https://github.com/boostorg/build/issues/647 +#preconfigopts += "sed -i 's/{TOOLSET}/{B2_TOOLSET}/g' tools/build/src/engine/build.sh && " + +# disable MPI, build Boost libraries with tagged layout +boost_mpi = False +tagged_layout = True + +moduleclass = 'devel' diff --git a/c/CheMPS2/CheMPS2-1.8.9-intel-2021a.eb b/c/CheMPS2/CheMPS2-1.8.12-intel-2022a.eb similarity index 78% rename from c/CheMPS2/CheMPS2-1.8.9-intel-2021a.eb rename to c/CheMPS2/CheMPS2-1.8.12-intel-2022a.eb index 7ee5a10e..7dc895fc 100644 --- a/c/CheMPS2/CheMPS2-1.8.9-intel-2021a.eb +++ b/c/CheMPS2/CheMPS2-1.8.12-intel-2022a.eb @@ -4,24 +4,24 @@ easyblock = 'CMakeMake' name = 'CheMPS2' -version = '1.8.9' +version = '1.8.12' homepage = 'https://github.com/SebWouters/CheMPS2' description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry.""" -toolchain = {'name': 'intel', 'version': '2021a'} +toolchain = {'name': 'intel', 'version': '2022a'} source_urls = ['https://github.com/SebWouters/CheMPS2/archive/'] sources = ['v%(version)s.tar.gz'] -checksums = ['ccd4c0d9432759d97690bf37a0333440f93513960c62d1f75842f090406a224d'] +checksums = ['eef1b92d74ac07fde58c043f64e8cac02b5400c209c44dcbb51641f86e0c7c83'] builddependencies = [ - ('CMake', '3.20.1'), + ('CMake', '3.23.1'), ] dependencies = [ - ('HDF5', '1.10.7'), + ('HDF5', '1.12.2'), ] pretestopts = 'export OMP_NUM_THREADS=1 && ' diff --git a/g/gau2grid/gau2grid-2.0.7-intel-2022a-lmax-5-psi4.eb b/g/gau2grid/gau2grid-2.0.7-intel-2022a-lmax-5-psi4.eb new file mode 100644 index 00000000..a1dbd337 --- /dev/null +++ b/g/gau2grid/gau2grid-2.0.7-intel-2022a-lmax-5-psi4.eb @@ -0,0 +1,49 @@ +# IT4Innovations 2023 +# JK +# J. Sassmannshausen (Imperial College London/UK) + +easyblock = 'CMakeMake' + +name = 'gau2grid' +version = '2.0.7' +local_lmax = 5 +# custom configuration, to be used as dependency for PSI4 +versionsuffix = '-lmax-%s-psi4' % local_lmax + +homepage = 'https://github.com/dgasmith/gau2grid' +description = """A collocation code for computing gaussians on a grid of the form: + +out_Lp = x^l y^m z^n \\sum_i coeff_i e^(exponent_i * (|center - p|)^2) + +Where the returned matrix dimension are the angular momentum (L) by number of +requested points (p).""" + +toolchain = {'name': 'foss', 'version': '2022a'} + +source_urls = ['https://github.com/dgasmith/gau2grid/archive'] +sources = ['v%(version)s.tar.gz'] +checksums = ['66e7205646e1e3685e5dd4eea8281fc92b0b8b45ce97ae24b72a09e15a3fd62f'] + +builddependencies = [ + ('CMake', '3.23.1'), +] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), +] + +# preventing system Python to be picked up: +local_common_configopts = '-DPYTHON_EXECUTABLE=$EBROOTPYTHON/bin/python -DMAX_AM=%s' % local_lmax +# perform iterative build to get both static and shared libraries +configopts = [ + local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF', + local_common_configopts + ' -DBUILD_SHARED_LIBS=ON', +] + +sanity_check_paths = { + 'files': ['lib/libgg.a', 'lib/libgg.%s' % SHLIB_EXT], + 'dirs': ['include', 'share'], +} + +moduleclass = 'chem' diff --git a/m/mctc-lib/mctc-lib-0.3.1-GCC-11.2.0.eb b/m/mctc-lib/mctc-lib-0.3.1-GCC-11.2.0.eb new file mode 100644 index 00000000..830c8d83 --- /dev/null +++ b/m/mctc-lib/mctc-lib-0.3.1-GCC-11.2.0.eb @@ -0,0 +1,24 @@ +easyblock = 'CMakeMake' + +name = 'mctc-lib' +version = '0.3.1' + +homepage = 'https://github.com/grimme-lab/mctc-lib' +description = 'Modular computation tool chain library' + +toolchain = {'name': 'GCC', 'version': '11.2.0'} + +source_urls = ['https://github.com/grimme-lab/mctc-lib/archive'] +sources = ['v%(version)s.tar.gz'] +checksums = ['03dc8ccba37413da70e55a07cef8e8de53bce33f5bb52c1f8db5fec326abe083'] + +builddependencies = [ + ('CMake', '3.22.1'), +] + +sanity_check_paths = { + 'files': ['bin/mctc-convert', 'lib/libmctc-lib.a'], + 'dirs': ['include/mctc-lib', 'lib/pkgconfig', 'share'], +} + +moduleclass = 'tools' diff --git a/m/msgpack/msgpack-1.0.5-GCCcore-11.3.0.eb b/m/msgpack/msgpack-1.0.5-GCCcore-11.3.0.eb new file mode 100644 index 00000000..83aa14a0 --- /dev/null +++ b/m/msgpack/msgpack-1.0.5-GCCcore-11.3.0.eb @@ -0,0 +1,30 @@ +# IT4Innovations 2023 +# JK + +easyblock = 'PythonPackage' + +name = 'msgpack' +version = '1.0.5' + +homepage = 'https://github.com/msgpack/msgpack-python' +description="""MessagePack is an efficient binary serialization format. + It lets you exchange data among multiple languages like JSON. But it's faster and smaller. + This package provides CPython bindings for reading and writing MessagePack data.""" + + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = [SOURCELOWER_TAR_GZ] +checksums = ['c075544284eadc5cddc70f4757331d99dcbc16b2bbd4849d15f8aae4cf36d31c'] + +builddependencies = [('binutils', '2.38')] + +dependencies = [ + ('Python', '3.10.4'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +moduleclass = 'lib' diff --git a/p/Pint/Pint-0.20.1-GCCcore-11.3.0.eb b/p/Pint/Pint-0.20.1-GCCcore-11.3.0.eb new file mode 100644 index 00000000..9d0fa05c --- /dev/null +++ b/p/Pint/Pint-0.20.1-GCCcore-11.3.0.eb @@ -0,0 +1,30 @@ +# IT4Innovations 2023 +# JK + +easyblock = 'PythonPackage' + +name = 'Pint' +version = '0.20.1' + +homepage = 'https://github.com/hgrecco/pint' +description = """Pint is a Python package to define, operate and +manipulate physical quantities: the product of a numerical value and a +unit of measurement. It allows arithmetic operations between them and +conversions from and to different units.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +sources = [SOURCE_TAR_GZ] +checksums = ['387cf04078dc7dfe4a708033baad54ab61d82ab06c4ee3d4922b1e45d5626067'] + +builddependencies = [('binutils', '2.38')] + +dependencies = [ + ('Python', '3.10.4'), +] + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +moduleclass = 'numlib' diff --git a/p/pydantic/pydantic-1.10.6-GCCcore-11.3.0.eb b/p/pydantic/pydantic-1.10.6-GCCcore-11.3.0.eb new file mode 100644 index 00000000..43993e72 --- /dev/null +++ b/p/pydantic/pydantic-1.10.6-GCCcore-11.3.0.eb @@ -0,0 +1,32 @@ +# IT4Innovations 2023 +# JK + +easyblock = 'PythonBundle' + +name = 'pydantic' +version = '1.10.6' + +homepage = 'https://github.com/samuelcolvin/pydantic' +description = """Data validation and settings management using Python type hinting.""" + +toolchain = {'name': 'GCCcore', 'version': '11.3.0'} + +builddependencies = [('binutils', '2.38')] + +dependencies = [ + ('Python', '3.10.4'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('typing_extensions', '4.5.0', { + 'checksums': ['5cb5f4a79139d699607b3ef622a1dedafa84e115ab0024e0d9c044a9479ca7cb'], + }), + (name, version, { + 'checksums': ['cf95adb0d1671fc38d8c43dd921ad5814a735e7d9b4d9e437c088002863854fd'], + }), +] + +moduleclass = 'devel' diff --git a/q/qcengine/qcengine-0.24.1-foss-2021b.eb b/q/qcengine/qcengine-0.24.1-foss-2021b.eb new file mode 100644 index 00000000..ab1eaee1 --- /dev/null +++ b/q/qcengine/qcengine-0.24.1-foss-2021b.eb @@ -0,0 +1,49 @@ +# J. Sassmannshausen (Imperial College London/UK) +# Patch: Alexander Grund (TU Dresden/DE) + +easyblock = 'PythonBundle' + +name = 'qcengine' +version = '0.24.1' + +homepage = 'https://github.com/MolSSI/QCEngine' +description = """Quantum chemistry program executor and IO standardizer (QCSchema) +for quantum chemistry.""" +toolchain = {'name': 'foss', 'version': '2021b'} + +builddependencies = [ + ('pytest', '7.1.3'), +] + +dependencies = [ + ('Python', '3.9.6'), + ('pydantic', '1.10.2'), + ('SciPy-bundle', '2021.10'), + ('Pint', '0.19.2'), + ('simple-dftd3', '0.7.0'), + ('PyYAML', '5.4.1'), +] + +use_pip = True +sanity_pip_check = True + +exts_list = [ + ('qcelemental', '0.25.0', { + 'checksums': ['bf5caeeb2044b6056c85e92effc61a21a5ebb1580ccdc165580bb248f8588324'], + }), + ('py-cpuinfo', '9.0.0', { + 'checksums': ['3cdbbf3fac90dc6f118bfd64384f309edeadd902d7c8fb17f02ffa1fc3f49690'], + 'modulename': 'cpuinfo', + }), + (name, version, { + 'patches': ['qcengine-0.24.1-psi4.patch'], + 'checksums': [ + ('2943866c641dd5f7d73644225bcc9e53155a9423807ddf2706ff679e4f608955'), # qcengine-0.24.1.tar.gz + ('367dc890eef669be1bdbf39b1ab75ad085fe08db24e1eefc95be2069ed4c4662'), # qcengine-0.24.1-psi4.patch + ], + }), +] + +sanity_check_commands = ['pytest --pyargs qcengine &> /dev/null'] + +moduleclass = 'tools' diff --git a/q/qcengine/qcengine-0.24.1-psi4.patch b/q/qcengine/qcengine-0.24.1-psi4.patch new file mode 100644 index 00000000..cc1e6f09 --- /dev/null +++ b/q/qcengine/qcengine-0.24.1-psi4.patch @@ -0,0 +1,20 @@ +From: Alexander Grund +Date: Mon, 5 Dec 2022 17:03:50 +0100 +[PATCH] Prepend psiimport path instead of overwriting `$PYTHONPATH` +When `psi4` binary is found but the Python package is not we should not overwrite the `$PYTHONPATH` before importing `psi4` as that may cause other required packages to be not found anymore. Hence prepend it. See #292 +--- +diff --git a/qcengine-0.24.1.orig/qcengine/programs/psi4.py b/qcengine-0.24.1/qcengine/programs/psi4.py +index 7dd4d5e..437cdea 100644 +--- a/qcengine-0.24.1.orig/qcengine/programs/psi4.py ++++ b/qcengine-0.24.1/qcengine/programs/psi4.py +@@ -66,7 +66,9 @@ class Psi4Harness(ProgramHarness): + if psiapi and not psithon: + psiimport = str(Path(which_import("psi4")).parent.parent) + env = os.environ.copy() +- env["PYTHONPATH"] = psiimport ++ pythonpath = env.get("PYTHONPATH") ++ # Prepend psiimport to $PYTHONPATH (carefull if it's empty/unset) ++ env["PYTHONPATH"] = os.pathsep.join([psiimport, pythonpath] if pythonpath else [psiimport]) + with popen(["python", "-c", "import psi4; print(psi4.executable[:-5])"], popen_kwargs={"env": env}) as exc: + exc["proc"].wait(timeout=30) + os.environ["PATH"] += os.pathsep + exc["stdout"].split()[-1] diff --git a/q/qcengine/qcengine-0.26.0-foss-2021b.eb b/q/qcengine/qcengine-0.26.0-foss-2021b.eb new file mode 100644 index 00000000..d3069245 --- /dev/null +++ b/q/qcengine/qcengine-0.26.0-foss-2021b.eb @@ -0,0 +1,51 @@ +# J. Sassmannshausen (Imperial College London/UK) +# Patch: Alexander Grund (TU Dresden/DE) + +easyblock = 'PythonBundle' + +name = 'qcengine' +version = '0.26.0' + +homepage = 'https://github.com/MolSSI/QCEngine' +description = """Quantum chemistry program executor and IO standardizer (QCSchema) +for quantum chemistry.""" +toolchain = {'name': 'foss', 'version': '2021b'} + +builddependencies = [ + ('pytest', '7.1.3'), +] + +dependencies = [ + ('Python', '3.9.6'), + ('pydantic', '1.10.2'), + ('SciPy-bundle', '2021.10'), + ('Pint', '0.19.2'), + ('simple-dftd3', '0.7.0'), + ('PyYAML', '5.4.1'), +] + +use_pip = True + +exts_list = [ + ('qcelemental', '0.25.1', { + 'checksums': ['e3e0e53fe047d14756718441040a5d737135f0bdb33efb1d63a1935b95821a74'], + }), + ('py-cpuinfo', '9.0.0', { + 'checksums': ['3cdbbf3fac90dc6f118bfd64384f309edeadd902d7c8fb17f02ffa1fc3f49690'], + 'modulename': 'cpuinfo', + }), + (name, version, { + 'patches': ['qcengine-0.26.0-psi4.patch'], + 'checksums': [ + ('8c10377b11ffab311a2997ae9af80a0f4b4a9c3a6d65d96fd4aca4c941ecf018'), # qcengine-0.26.0.tar.gz + ('ffb51c474eae27777c43ddef264234c1dec4ad7a455cc8ba5051fecbda772f3f'), # qcengine-0.26.0-psi4.patch + ], + + + + }), +] + +sanity_check_commands = ['pytest --pyargs qcengine &> /dev/null'] + +moduleclass = 'tools' diff --git a/q/qcengine/qcengine-0.26.0-psi4.patch b/q/qcengine/qcengine-0.26.0-psi4.patch new file mode 100644 index 00000000..655cef8c --- /dev/null +++ b/q/qcengine/qcengine-0.26.0-psi4.patch @@ -0,0 +1,20 @@ +From: Alexander Grund +Date: Mon, 5 Dec 2022 17:03:50 +0100 +[PATCH] Prepend psiimport path instead of overwriting `$PYTHONPATH` +When `psi4` binary is found but the Python package is not we should not overwrite the `$PYTHONPATH` before importing `psi4` as that may cause other required packages to be not found anymore. Hence prepend it. See #292 +--- +diff --git a/qcengine-0.26.0.orig/qcengine/programs/psi4.py b/qcengine-0.26.0/qcengine/programs/psi4.py +index 7dd4d5e..437cdea 100644 +--- a/qcengine-0.26.0.orig/qcengine/programs/psi4.py ++++ b/qcengine-0.26.0/qcengine/programs/psi4.py +@@ -66,7 +66,9 @@ class Psi4Harness(ProgramHarness): + if psiapi and not psithon: + psiimport = str(Path(which_import("psi4")).parent.parent) + env = os.environ.copy() +- env["PYTHONPATH"] = psiimport ++ pythonpath = env.get("PYTHONPATH") ++ # Prepend psiimport to $PYTHONPATH (carefull if it's empty/unset) ++ env["PYTHONPATH"] = os.pathsep.join([psiimport, pythonpath] if pythonpath else [psiimport]) + with popen(["python", "-c", "import psi4; print(psi4.executable[:-5])"], popen_kwargs={"env": env}) as exc: + exc["proc"].wait(timeout=30) + os.environ["PATH"] += os.pathsep + exc["stdout"].split()[-1] diff --git a/s/simple-dftd3/simple-dftd3-0.7.0-foss-2021b.eb b/s/simple-dftd3/simple-dftd3-0.7.0-foss-2021b.eb new file mode 100644 index 00000000..5a9774aa --- /dev/null +++ b/s/simple-dftd3/simple-dftd3-0.7.0-foss-2021b.eb @@ -0,0 +1,43 @@ +# IT4Innovations 2023 +# JK +# J. Sassmannshausen (Imperial College London/UK) + +easyblock = 'CMakeNinja' + +name = 'simple-dftd3' +version = '0.7.0' + +homepage = 'https://github.com/dftd3/simple-dftd3' +description = """A simple drop-in replacement for dftd3. +This program provides a small and easy to use implementation of the DFT-D3 +dispersion correction (see JCP 132, 154104 (2010) and JCC 32, 1456 (2011) +for details). +It is mostly based on the dftd4 program and borrows one or two ideas from +the implementation in ased3.""" + +toolchain = {'name': 'foss', 'version': '2021b'} + +source_urls = ['https://github.com/dftd3/simple-dftd3/archive'] +sources = ['v%(version)s.tar.gz'] +checksums = ['19400a176eb4dcee7b89181a5a5f0033fe6b05c52821e54896a98448761d003a'] + +builddependencies = [ + ('CMake', '3.22.1'), + ('Ninja', '1.10.2'), +] + +dependencies = [ + ('TOML-Fortran', '0.3.1'), + ('mctc-lib', '0.3.1'), + ('mstore', '0.2.0'), +] + +test_cmd = 'ctest' +runtest = '' + +sanity_check_paths = { + 'files': ['bin/s-dftd3', 'lib/libs-dftd3.a'], + 'dirs': ['include', 'share'], +} + +moduleclass = 'lib'