Merge pull request easybuilders#19282 from sassy-crick/20231122100749…

…_new_pr_json-fortran830

{chem}[intel-compilers/2022.1.0] json-fortran v8.3.0, mctc-lib v0.3.1, mstore v0.2.0

easybuild/easyconfigs/j/json-fortran/json-fortran-8.3.0-intel-compilers-2022.1.0.eb

@@ -0,0 +1,32 @@
+# J. Sassmannshausen (Imperial College London/UK)
+
+easyblock = 'CMakeMake'
+
+name = 'json-fortran'
+version = '8.3.0'
+
+homepage = 'https://github.com/jacobwilliams/json-fortran'
+description = "JSON-Fortran: A Modern Fortran JSON API"
+
+toolchain = {'name': 'intel-compilers', 'version': '2022.1.0'}
+
+source_urls = ['https://github.com/jacobwilliams/json-fortran/archive/']
+sources = ['%(version)s.tar.gz']
+checksums = ['5fe9ad709a726416cec986886503e0526419742e288c4e43f63c1c22026d1e8a']
+
+builddependencies = [
+    ('binutils', '2.38'),
+    ('CMake', '3.24.3'),
+]
+
+configopts = '-DUSE_GNU_INSTALL_CONVENTION=TRUE'
+
+runtest = 'check'
+
+sanity_check_paths = {
+    'files': ['lib/libjsonfortran.a', 'lib/libjsonfortran.%s' % SHLIB_EXT,
+              'include/json_module.mod', 'include/json_parameters.mod'],
+    'dirs': ['include'],
+}
+
+moduleclass = 'lib'

easybuild/easyconfigs/m/mctc-lib/mctc-lib-0.3.1-intel-compilers-2022.1.0.eb

@@ -0,0 +1,41 @@
+easyblock = 'CMakeMake'
+
+name = 'mctc-lib'
+version = '0.3.1'
+
+homepage = 'https://grimme-lab.github.io/mctc-lib'
+description = """Common tool chain for working with molecular structure data in various
+applications. This library provides a unified way to perform operations on
+molecular structure data, like reading and writing to common geometry file
+formats."""
+
+toolchain = {'name': 'intel-compilers', 'version': '2022.1.0'}
+toolchainopts = {'pic': True}
+
+github_account = 'grimme-lab'
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s.tar.gz']
+checksums = ['03dc8ccba37413da70e55a07cef8e8de53bce33f5bb52c1f8db5fec326abe083']
+
+builddependencies = [
+    ('binutils', '2.38'),
+    ('CMake', '3.24.3'),
+]
+
+dependencies = [
+    ('json-fortran', '8.3.0'),
+]
+
+configopts = ['-DBUILD_SHARED_LIBS=ON', '-DBUILD_SHARED_LIBS=OFF']
+
+sanity_check_paths = {
+    'files': ['bin/mctc-convert', 'lib/libmctc-lib.a', 'lib/libmctc-lib.%s' % SHLIB_EXT],
+    'dirs': ['include/%(name)s', 'lib/cmake', 'lib/pkgconfig'],
+}
+
+sanity_check_commands = ["mctc-convert --help"]
+
+# run suite of tests with ctest
+runtest = True
+
+moduleclass = 'chem'

easybuild/easyconfigs/m/mstore/mstore-0.2.0-intel-compilers-2022.1.0.eb

@@ -0,0 +1,37 @@
+# J. Sassmannshausen (Imperial College London/UK)
+
+easyblock = 'CMakeMake'
+
+name = 'mstore'
+version = '0.2.0'
+
+homepage = 'https://github.com/grimme-lab/mstore'
+description = """Molecular structure store for testing"""
+
+toolchain = {'name': 'intel-compilers', 'version': '2022.1.0'}
+toolchainopts = {'pic': True}
+
+github_account = 'grimme-lab'
+source_urls = [GITHUB_SOURCE]
+sources = ['v%(version)s.tar.gz']
+checksums = ['95edba88afbc8013f57f4c818a97c0500cc40b158bed11234c061b2b6d7e480d']
+
+builddependencies = [
+    ('binutils', '2.38'),
+    ('CMake', '3.24.3'),
+]
+
+dependencies = [
+    ('mctc-lib', '0.3.1'),
+]
+
+configopts = '-DBUILD_SHARED_LIBS=ON'
+
+sanity_check_paths = {
+    'files': ['bin/mstore-fortranize', 'bin/mstore-info', 'lib/libmstore.%s' % SHLIB_EXT],
+    'dirs': ['include/%(name)s', 'lib/cmake', 'lib/pkgconfig'],
+}
+
+sanity_check_commands = ["mstore-info --help"]
+
+moduleclass = 'chem'