From 08fa65756d160d2b9b3bf0e5e0f0cb34aa40616e Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Mon, 15 Jul 2024 01:30:40 +0200
Subject: [PATCH 1/3] adding easyconfigs:
 GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb

---
 ...MC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb | 45 +++++++++++++++++++
 1 file changed, 45 insertions(+)
 create mode 100644 easybuild/easyconfigs/g/GOMC/GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb

diff --git a/easybuild/easyconfigs/g/GOMC/GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb b/easybuild/easyconfigs/g/GOMC/GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb
new file mode 100644
index 00000000000..4cd71cb5340
--- /dev/null
+++ b/easybuild/easyconfigs/g/GOMC/GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb
@@ -0,0 +1,45 @@
+easyblock = 'CMakeMake'
+
+name = 'GOMC'
+version = '2.76-20230613'
+versionsuffix = '-CUDA-%(cudaver)s'
+_commit = '9fc85fb'
+
+homepage = 'https://gomc-wsu.org/'
+description = """GPU Optimized Monte Carlo (GOMC) is a parallel molecular
+simulation code designed for high-performance simulation of large systems."""
+
+toolchain = {'name': 'GCC', 'version': '11.3.0'}
+
+sources = [
+    {
+        'source_urls': ['https://github.com/GOMC-WSU/GOMC/archive'],
+        'download_filename': '%s.tar.gz' % _commit,
+        'filename': SOURCE_TAR_GZ,
+    },
+]
+checksums = ['14725836707e4525cc7daea219a6eb47a8aeb675d01ef6d16ad60a9986dd3c1e']
+
+builddependencies = [
+    ('CMake', '3.23.1'),
+]
+dependencies = [
+    ('CUDA', '11.7.0', '', SYSTEM),
+    ('UCX-CUDA', '1.12.1', versionsuffix),
+]
+
+# default CUDA compute capabilities to use (override via --cuda-compute-capabilities)
+cuda_compute_capabilities = ['6.0', '7.0', '7.5', '8.0', '8.6']
+configopts = '-DCMAKE_CUDA_ARCHITECTURES="%(cuda_cc_cmake)s" '
+
+preinstallopts = 'mkdir %(installdir)s/bin &&'
+install_cmd = 'cp'
+installopts = '%(builddir)s/easybuild_obj/%(name)s_{CPU,GPU}_* %(installdir)s/bin'
+
+_gomc_exe = ['GOMC_CPU_GCMC', 'GOMC_CPU_GEMC', 'GOMC_CPU_NPT', 'GOMC_CPU_NVT', 'GOMC_GPU_GCMC', 'GOMC_GPU_GEMC', 'GOMC_GPU_NPT', 'GOMC_GPU_NVT']
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in _gomc_exe],
+    'dirs': [],
+}
+
+moduleclass = 'chem'

From 22a31b9b535b87a997d376c997f5d0de47022450 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Mon, 15 Jul 2024 11:15:56 +0200
Subject: [PATCH 2/3] fix too long line in
 GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb

---
 .../g/GOMC/GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb       | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/easybuild/easyconfigs/g/GOMC/GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb b/easybuild/easyconfigs/g/GOMC/GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb
index 4cd71cb5340..7b3db4cc18b 100644
--- a/easybuild/easyconfigs/g/GOMC/GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb
+++ b/easybuild/easyconfigs/g/GOMC/GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb
@@ -36,7 +36,9 @@ preinstallopts = 'mkdir %(installdir)s/bin &&'
 install_cmd = 'cp'
 installopts = '%(builddir)s/easybuild_obj/%(name)s_{CPU,GPU}_* %(installdir)s/bin'
 
-_gomc_exe = ['GOMC_CPU_GCMC', 'GOMC_CPU_GEMC', 'GOMC_CPU_NPT', 'GOMC_CPU_NVT', 'GOMC_GPU_GCMC', 'GOMC_GPU_GEMC', 'GOMC_GPU_NPT', 'GOMC_GPU_NVT']
+_gomc_exe = ['GOMC_CPU_GCMC', 'GOMC_CPU_GEMC', 'GOMC_CPU_NPT', 'GOMC_CPU_NVT', 'GOMC_GPU_GCMC',
+             'GOMC_GPU_GEMC', 'GOMC_GPU_NPT', 'GOMC_GPU_NVT']
+
 sanity_check_paths = {
     'files': ['bin/%s' % x for x in _gomc_exe],
     'dirs': [],

From 985ed3c6e5fda49a1197530c0859a295ad4d86e4 Mon Sep 17 00:00:00 2001
From: Sam Moors <smoors@users.noreply.github.com>
Date: Fri, 20 Sep 2024 15:11:44 +0200
Subject: [PATCH 3/3] add sanity_check_commands

---
 .../g/GOMC/GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb         | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/easybuild/easyconfigs/g/GOMC/GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb b/easybuild/easyconfigs/g/GOMC/GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb
index 7b3db4cc18b..fbe1458a01a 100644
--- a/easybuild/easyconfigs/g/GOMC/GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb
+++ b/easybuild/easyconfigs/g/GOMC/GOMC-2.76-20230613-GCC-11.3.0-CUDA-11.7.0.eb
@@ -44,4 +44,6 @@ sanity_check_paths = {
     'dirs': [],
 }
 
+sanity_check_commands = ['%s | grep "Info: GOMC"' % x for x in _gomc_exe]
+
 moduleclass = 'chem'