diff --git a/easybuild/easyconfigs/m/MetalWalls/MetalWalls-21.06.1-nvofbf-2023a-CUDA-12.1.1.eb b/easybuild/easyconfigs/m/MetalWalls/MetalWalls-21.06.1-nvofbf-2023a-CUDA-12.1.1.eb new file mode 100644 index 000000000000..de8666d0d13d --- /dev/null +++ b/easybuild/easyconfigs/m/MetalWalls/MetalWalls-21.06.1-nvofbf-2023a-CUDA-12.1.1.eb @@ -0,0 +1,33 @@ +name = 'MetalWalls' +version = '21.06.1' +versionsuffix = '-CUDA-%(cudaver)s' + +homepage = 'https://gitlab.com/ampere2/metalwalls' +description = """MetalWalls (MW) is a molecular dynamics code dedicated to the modelling of electrochemical systems. +Its main originality is the inclusion of a series of methods allowing to apply a constant potential within the +electrode materials.""" + +toolchain = {"name": "nvofbf", "version": "2023a"} + +sources = [ + { + "filename": "metalwalls-%(version)s.tar.gz", + "git_config": { + "url": "https://gitlab.com/ampere2", + "repo_name": "metalwalls", + "tag": '%(version)s', + + }, + }, +] +checksums = ['8852bf5bd3591868cc2af6be378ac4dbfcd209d53acc176536038dbe69892b3d'] + +dependencies = [ + ('CUDA', '12.1.1', '', SYSTEM), +] + +files_to_copy = [ + (['mw'], 'bin'), +] + +moduleclass = 'chem'