{chem}[nvofbf/2023a-CUDA-12.1.1] MetalWalls 21.06.1

[Crivella]

Added EC file for MetalWalls + GPU without test-suite

Requires:

• take into account that f90wrap_version may be None in MetalWalls easyblock easybuild-easyblocks#3468
• Needed for 2023a nvompi files {numlib,chem,tollchain}[NVHPC/23.7-CUDA-12.1.1] nvompi-2023a + QuantumESPRESSO-7.3.1 (GPU enabled) #20364
• Needed for 2023a nvofbf files {toolchain}[NVHPC/23.7-CUDA-12.1.1] nvofbf-2023a #21530

[sassy-crick]

@Crivella You might want to sync your PR with development, something like this:

eb --sync-pr-with-develop NUMBER_OF_PR

[github-actions]

Updated software MetalWalls-21.06.1-nvofbf-2023a-CUDA-12.1.1.eb

Diff against MetalWalls-21.06.1-foss-2023a.eb

easybuild/easyconfigs/m/MetalWalls/MetalWalls-21.06.1-foss-2023a.eb

diff --git a/easybuild/easyconfigs/m/MetalWalls/MetalWalls-21.06.1-foss-2023a.eb b/easybuild/easyconfigs/m/MetalWalls/MetalWalls-21.06.1-nvofbf-2023a-CUDA-12.1.1.eb
index a70bf4769b..de8666d0d1 100644
--- a/easybuild/easyconfigs/m/MetalWalls/MetalWalls-21.06.1-foss-2023a.eb
+++ b/easybuild/easyconfigs/m/MetalWalls/MetalWalls-21.06.1-nvofbf-2023a-CUDA-12.1.1.eb
@@ -1,41 +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': 'foss', 'version': '2023a'}
-toolchainopts = {'usempi': True}
+toolchain = {"name": "nvofbf", "version": "2023a"}
 
 sources = [
     {
-        "filename": SOURCE_TAR_XZ,
+        "filename": "metalwalls-%(version)s.tar.gz",
         "git_config": {
             "url": "https://gitlab.com/ampere2",
             "repo_name": "metalwalls",
             "tag": '%(version)s',
+
         },
     },
 ]
-checksums = ['e2c2723ce72bb96fd6485a4bf0631093689f6766d9514301a59cf796f6a51e44']
+checksums = ['8852bf5bd3591868cc2af6be378ac4dbfcd209d53acc176536038dbe69892b3d']
 
-builddependencies = [
-    ("Python", "3.11.3"),
-    ("SciPy-bundle", "2023.07"),
-]
 dependencies = [
-    ("PLUMED", "2.9.0"),
-    ("f90wrap", "0.2.13"),
-    ("mpi4py", "3.1.4")
+    ('CUDA', '12.1.1', '', SYSTEM),
 ]
 
 files_to_copy = [
     (['mw'], 'bin'),
 ]
 
-runtest = 'test'
-pretestopts = 'export OMPI_MCA_rmaps_base_oversubscribe=true && '  # Test-suite requires minimum number of cores
-
 moduleclass = 'chem'

[Crivella]

Closing this in favor of the upcoming dedicated NVHPC toolchains

• make NVHPC a full toolchain with nvidia-compilers, NVHPCX, NVBLAS, and NVScaLAPACK easybuild-framework#4927
• refactor NVHPC easyblock into generic NvidiaBase easyblock, and custom easyblocks for nvidia-compilers + NVHPC easybuild-easyblocks#3788
• {compiler,toolchain}[system/system] nvidia-compilers v25.9, NVHPC v25.9 w/ CUDA 12.9.1 #23989