diff --git a/easyconfigs/n/Newton-X/Newton-X-2.6-b01-GCCcore-12.3.0.eb b/easyconfigs/n/Newton-X/Newton-X-2.6-b01-GCCcore-12.3.0.eb new file mode 100644 index 0000000..333eee0 --- /dev/null +++ b/easyconfigs/n/Newton-X/Newton-X-2.6-b01-GCCcore-12.3.0.eb @@ -0,0 +1,44 @@ +# Using pre-compiled binaries but should investigate compilation +# from source for future versions +easyblock = 'PackedBinary' + +name = 'Newton-X' +version = '2.6-b01' + +homepage = "https://newtonx.org/" +description = """NX is a general-purpose program package for simulating the dynamics of electronically +excited molecules and molecular assemblies.""" + +toolchain = {'name': 'GCCcore', 'version': '12.3.0'} + +download_instructions = "Complete the form at https://newtonx.org/download/ to receive a download link via email." +sources = ["nx-v%(version)s.tgz"] + +dependencies = [ + ('Perl', '5.36.1'), +] + +postinstallcmds = [ + 'rm -r %%(installdir)s/%s' % x for x in ['install', 'source', 'README.install'] +] + +# Run tests that don't require 3rd party integrations (i.e. numbers 58-64) +# Lilst of available tests can be found by running `$NX/inp-testnx.pl` +runtest = "export NX=%(installdir)s/bin &&" +runtest += " mkdir %(builddir)s/tests && cd %(builddir)s/tests &&" +runtest += " echo '58 59 60 61 62 63 64' > test.inp &&" +runtest += " ${NX}/test-nx.pl | grep --invert-match -zq ERROR" + +modextravars = { + 'NX': '%(installdir)s/bin' +} + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['nx2bagel', 'raninicon', 'xyz2nx']], + 'dirs': ['bin/lib', 'docs'], +} + +# Restrict access to ensure that users are aware of the licence restrictions +# and also for the purpose of providing usage stats to the developer. +# See https://bearadmin.bham.ac.uk/identity/group/p-newton-x +local_bham_group = "p-newton-x"