From beacf25b209e0a9e9f0db2ac17b0d1bf5e214986 Mon Sep 17 00:00:00 2001
From: Sassy <sassy@jon-Precision-Tower-7910>
Date: Thu, 3 Feb 2022 21:37:11 +0000
Subject: [PATCH 1/2] adding easyconfigs: PCMSolver-1.3.0-gompi-2021b.eb

---
 .../PCMSolver/PCMSolver-1.3.0-gompi-2021b.eb  | 42 +++++++++++++++++++
 1 file changed, 42 insertions(+)
 create mode 100644 easybuild/easyconfigs/p/PCMSolver/PCMSolver-1.3.0-gompi-2021b.eb

diff --git a/easybuild/easyconfigs/p/PCMSolver/PCMSolver-1.3.0-gompi-2021b.eb b/easybuild/easyconfigs/p/PCMSolver/PCMSolver-1.3.0-gompi-2021b.eb
new file mode 100644
index 000000000000..0b0e5c040fda
--- /dev/null
+++ b/easybuild/easyconfigs/p/PCMSolver/PCMSolver-1.3.0-gompi-2021b.eb
@@ -0,0 +1,42 @@
+easyblock = 'CMakeMake'
+
+name = 'PCMSolver'
+version = '1.3.0'
+
+homepage = 'https://pcmsolver.readthedocs.org'
+description = """An API for the Polarizable Continuum Model."""
+
+toolchain = {'name': 'gompi', 'version': '2021b'}
+# we have to disable use of -march=native to ensure a correct build on recent Intel systems
+# see also https://github.com/PCMSolver/pcmsolver/issues/159
+# toolchainopts = {'optarch': False}
+# toolchainopts = {'optarch': 'march=westmere'} # works
+toolchainopts = {'optarch': 'march=native -mno-avx -mno-avx2'}
+
+source_urls = ['https://github.com/PCMSolver/pcmsolver/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['85d40881e3dbdb13e9b8dc661cd576c181760f6e0d760ab5630b5a8155418f34']
+
+builddependencies = [
+    ('CMake', '3.22.1'),
+    ('Eigen', '3.4.0'),
+]
+
+dependencies = [
+    ('Python', '3.9.6'),
+    ('zlib', '1.2.11'),
+    ('Boost', '1.77.0'),
+]
+
+configopts = '-DCMAKE_BUILD_TYPE=Release -DEIGEN3_ROOT=$EBROOTEIGEN'
+
+separate_build_dir = True
+
+runtest = 'test'
+
+sanity_check_paths = {
+    'files': ['bin/run_pcm', 'lib/libpcm.a', 'lib/libpcm.%s' % SHLIB_EXT],
+    'dirs': ['include/PCMSolver']
+}
+
+moduleclass = 'chem'

From 6c8b7def4a005d06d9ef6abd0b7944f2e5915a32 Mon Sep 17 00:00:00 2001
From: sassy <sassy@hp>
Date: Mon, 23 Oct 2023 17:15:01 +0100
Subject: [PATCH 2/2] Buildtype removed, test 23 (green_spherical_diffuse)
 still fails

---
 .../easyconfigs/p/PCMSolver/PCMSolver-1.3.0-gompi-2021b.eb      | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/easybuild/easyconfigs/p/PCMSolver/PCMSolver-1.3.0-gompi-2021b.eb b/easybuild/easyconfigs/p/PCMSolver/PCMSolver-1.3.0-gompi-2021b.eb
index 0b0e5c040fda..005631c51dd4 100644
--- a/easybuild/easyconfigs/p/PCMSolver/PCMSolver-1.3.0-gompi-2021b.eb
+++ b/easybuild/easyconfigs/p/PCMSolver/PCMSolver-1.3.0-gompi-2021b.eb
@@ -28,7 +28,7 @@ dependencies = [
     ('Boost', '1.77.0'),
 ]
 
-configopts = '-DCMAKE_BUILD_TYPE=Release -DEIGEN3_ROOT=$EBROOTEIGEN'
+configopts = '-DEIGEN3_ROOT=$EBROOTEIGEN'
 
 separate_build_dir = True