From 31c8108e32ac7c9f1f06e8c305cd8504fb71fa52 Mon Sep 17 00:00:00 2001
From: Lukas Krupcik <lukas.krupcik@vsb.cz>
Date: Wed, 4 Oct 2023 11:21:01 +0200
Subject: [PATCH] 	modified:  
 g/GROMACS/GROMACS-2021.4-fosscuda-2020b-PLUMED-2.7.3.eb 	new file:  
 o/OpenMX/OpenMX-3.9-foss-2022b.eb 	modified:  
 p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb 	new file:  
 s/ScaLAPACK/ScaLAPACK-3.0-intel-2023a.eb

---
 ...MACS-2021.4-fosscuda-2020b-PLUMED-2.7.3.eb | 11 +++-
 o/OpenMX/OpenMX-3.9-foss-2022b.eb             | 49 ++++++++++++++++++
 p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb       |  2 +-
 s/ScaLAPACK/ScaLAPACK-3.0-intel-2023a.eb      | 50 +++++++++++++++++++
 4 files changed, 110 insertions(+), 2 deletions(-)
 create mode 100644 o/OpenMX/OpenMX-3.9-foss-2022b.eb
 create mode 100644 s/ScaLAPACK/ScaLAPACK-3.0-intel-2023a.eb

diff --git a/g/GROMACS/GROMACS-2021.4-fosscuda-2020b-PLUMED-2.7.3.eb b/g/GROMACS/GROMACS-2021.4-fosscuda-2020b-PLUMED-2.7.3.eb
index 007929c8..58382542 100644
--- a/g/GROMACS/GROMACS-2021.4-fosscuda-2020b-PLUMED-2.7.3.eb
+++ b/g/GROMACS/GROMACS-2021.4-fosscuda-2020b-PLUMED-2.7.3.eb
@@ -37,6 +37,15 @@ patches = [
     'GROMACS-2020.5_fix_threads_gpu_Gmxapitests.patch',
 ]
 
+checksums = [
+    'cb708a3e3e83abef5ba475fdb62ef8d42ce8868d68f52dafdb6702dc9742ba1d',
+    '406f5edd204be812f095a6f07ebc2673c5f6ddf1b1c1428fd336a80b9c629275',
+    '0d16f53d428155197a0ed0b0974ce03422f199d7c463c4a9156a3b99e3c86234',
+    'b7ffb292ec362e033db1bedd340353f0644dbaae872127750f3dda1ac7e87d49',
+    '89fbb7e2754de45573632c74f53563bb979df9758c949238a35865391d6b53fb',
+]
+
+
 builddependencies = [
     ('CMake', '3.18.4'),
     ('scikit-build', '0.11.1'),
@@ -44,7 +53,7 @@ builddependencies = [
 
 dependencies = [
     ('Python', '3.8.6'),
-    ('SciPy-bundle', '2020.11'),
+#    ('SciPy-bundle', '2020.11'),
     ('networkx', '2.5'),
     ('PLUMED', local_plum_ver),
 ]
diff --git a/o/OpenMX/OpenMX-3.9-foss-2022b.eb b/o/OpenMX/OpenMX-3.9-foss-2022b.eb
new file mode 100644
index 00000000..97234f9f
--- /dev/null
+++ b/o/OpenMX/OpenMX-3.9-foss-2022b.eb
@@ -0,0 +1,49 @@
+# IT4Innovations
+# LK 2023
+
+name = 'OpenMX'
+version = '3.9'
+
+homepage = 'http://www.openmx-square.org/index.html'
+description = """OpenMX (Open source package for Material eXplorer) is a software
+       package for nano-scale material simulations based on density functional
+       theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic
+       localized basis functions test.
+"""
+
+toolchain = {'name': 'foss', 'version': '2022b'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+source_urls = [
+    'http://t-ozaki.issp.u-tokyo.ac.jp/openmx%(version).tar.gz',
+    'http://www.openmx-square.org/bugfixed/21Oct17/'
+]
+sources = [
+    {
+        'filename': 'openmx%(version).tgz',
+        'extract_cmd': 'mkdir -p %(builddir)s/openmx-%(version) && tar xzvf %s --strip-components=1 -C $_',
+    },
+    {
+        'filename': 'patch%(version).9.tar.gz',
+        'download_filename': 'patch%(version).9.tar.gz',
+        'source_urls': ['http://www.openmx-square.org/bugfixed/21Oct17/']
+    },
+]
+checksums = [
+    '27bb56bd4d1582d33ad32108fb239b546bdd1bdffd6f5b739b4423da1ab93ae',  # openmx3.9.tar.gz
+    '20cccc4e3412a814a53568f400260e90f79f0bfb7e2bed84447fe071b26edd3',  # patch3.9.9.tar.gz
+]
+
+dependencies = [
+    ('LAPACK', '3.10.0'),
+    ('ELPA', '2022.05.001'),
+]
+
+# The third party packages should be installed separately and added as
+# dependencies.  The exception is w90, which is force built
+buildopts = 'all'
+
+# parallel build tends to fail
+parallel = 1
+
+moduleclass = 'chem'
diff --git a/p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb b/p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb
index 9e33956c..f76de059 100644
--- a/p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb
+++ b/p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb
@@ -25,7 +25,7 @@ dependencies = [
     ('zlib', '1.2.11'),
     ('GSL', '2.6'),
     ('Python', '3.8.6'),
-    ('SciPy-bundle', '2020.11'),
+#    ('SciPy-bundle', '2020.11'),
     ('Boost', '1.74.0'),
 ]
 
diff --git a/s/ScaLAPACK/ScaLAPACK-3.0-intel-2023a.eb b/s/ScaLAPACK/ScaLAPACK-3.0-intel-2023a.eb
new file mode 100644
index 00000000..5dbdc91d
--- /dev/null
+++ b/s/ScaLAPACK/ScaLAPACK-3.0-intel-2023a.eb
@@ -0,0 +1,50 @@
+# IT4Innovations
+# LK 2023
+
+easyblock = 'CMakeMake'
+
+name = 'ScaLAPACK'
+version = '3.0'
+versionsuffix = '-CUDA-12.2.0'
+
+homepage = 'https://www.netlib.org/scalapack/'
+description = """The ScaLAPACK (or Scalable LAPACK) library includes a subset of LAPACK routines
+redesigned for distributed memory MIMD parallel computers."""
+
+toolchain = {'name': 'intel', 'version': '2023a'}
+toolchainopts = {'pic': True}
+
+# https://github.com/amd/scalapack/archive/3.0.tar.gz
+source_urls = ['https://github.com/amd/scalapack/archive/']
+sources = ['%(version)s.tar.gz']
+checksums = ['6e6f3578f44a8e64518d276e7580530599ecfa8729f568303ed2590688e7096f']
+
+builddependencies = [
+    ('CMake', '3.24.3'),
+]
+
+dependencies = [
+#    ('OpenMPI', '4.1.5', '-CUDA-12.2.0'),
+    ('BLIS', '3.1', '-amd'),
+    ('libFLAME', '5.2.0'),
+]
+
+# Config Opts based on AOCL User Guide:
+# https://developer.amd.com/wp-content/resources/AOCL_User%20Guide_2.2.pdf
+
+configopts = '-DBUILD_SHARED_LIBS=ON '
+configopts += '-DBLAS_LIBRARIES="$EBROOTBLIS/lib/libblis-mt.a" '
+configopts += '-DLAPACK_LIBRARIES="$EBROOTLIBFLAME/lib/libflame.a" '
+configopts += '-DCMAKE_C_COMPILER=mpicc '
+configopts += '-DCMAKE_Fortran_COMPILER=mpif90 '
+configopts += '-DUSE_OPTIMIZED_LAPACK_BLAS=ON '
+configopts += '-DUSE_F2C=ON '
+configopts += '-DCMAKE_Fortran_FLAGS="-lpthread -fopenmp $DCMAKE_Fortran_FLAGS" '
+
+sanity_check_paths = {
+    'files': ['lib/libscalapack.%s' % SHLIB_EXT, 'lib64/libscalapack.%s' % SHLIB_EXT],
+    'dirs': ["lib", "lib64"],
+}
+
+
+moduleclass = 'numlib'