From c939579b227f10c10da7b0877e698ebecd41b025 Mon Sep 17 00:00:00 2001
From: crivella <davide.grassano@epfl.ch>
Date: Thu, 3 Oct 2024 17:45:59 +0200
Subject: [PATCH] EC for MW + GPU

---
 ...lWalls-21.06.1-nvofbf-2023a-CUDA-12.1.1.eb | 46 +++++++++++++++++++
 1 file changed, 46 insertions(+)
 create mode 100644 easybuild/easyconfigs/m/MetalWalls/MetalWalls-21.06.1-nvofbf-2023a-CUDA-12.1.1.eb

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 00000000000..23c89873096
--- /dev/null
+++ b/easybuild/easyconfigs/m/MetalWalls/MetalWalls-21.06.1-nvofbf-2023a-CUDA-12.1.1.eb
@@ -0,0 +1,46 @@
+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 = [
+    #     # Holding off checksum checks untill 5.0.x
+    #     # https://github.com/easybuilders/easybuild-framework/pull/4248
+    # '8852bf5bd3591868cc2af6be378ac4dbfcd209d53acc176536038dbe69892b3d',
+    None
+]
+
+# local_gcc_compiler = ('GCCcore', '12.3.0')
+
+# builddependencies = [
+#     ("Python", "3.11.3", '', local_gcc_compiler),
+#     ("SciPy-bundle", "2023.07", '', ('gfbf', '2023a')),
+# ]
+dependencies = [
+    ('CUDA', '12.1.1', '', SYSTEM),
+]
+
+files_to_copy = [
+    (['mw'], 'bin'),
+]
+
+# runtest = 'test'
+
+moduleclass = 'chem'