From fb92406e327d79145c828de4837caff4569d8dce Mon Sep 17 00:00:00 2001
From: Lukas Krupcik <lukas.krupcik@vsb.cz>
Date: Wed, 2 Apr 2025 12:25:23 +0200
Subject: [PATCH] 	new file:   v/VASP/VASP-6.3.1-intel-2022b-Cc4s.eb 
 new file:   v/VASP/VASP-6.3.1-intel-hdf5.patch

---
 v/VASP/VASP-6.3.1-intel-2022b-Cc4s.eb | 60 +++++++++++++++++++++++++++
 v/VASP/VASP-6.3.1-intel-hdf5.patch    |  1 +
 2 files changed, 61 insertions(+)
 create mode 100644 v/VASP/VASP-6.3.1-intel-2022b-Cc4s.eb
 create mode 120000 v/VASP/VASP-6.3.1-intel-hdf5.patch

diff --git a/v/VASP/VASP-6.3.1-intel-2022b-Cc4s.eb b/v/VASP/VASP-6.3.1-intel-2022b-Cc4s.eb
new file mode 100644
index 00000000..bd038a5e
--- /dev/null
+++ b/v/VASP/VASP-6.3.1-intel-2022b-Cc4s.eb
@@ -0,0 +1,60 @@
+# IT4Innovations
+# LK 2025
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.3.1'
+versionsuffix = '-Cc4s'
+
+homepage = 'http://www.vasp.at'
+docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
+description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
+materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
+from first principles.
+
+To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
+
+Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""
+
+toolchain = {'name': 'intel', 'version': '2022b'}
+
+# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
+# how to get access to the code
+sources = ['%(namelower)s.%(version)s-Cc4s.tar.gz']
+patches = ['VASP-%(version)s-intel-hdf5.patch']
+checksums = [
+    {'%(namelower)s.%(version)s-Cc4s.tar.gz': '4e497d11aea1c237a2026cc735fadb39f21281a7bdfe80728faa94784a4fcedd'},
+    {'VASP-%(version)s-intel-hdf5.patch': '527fb3ae96d9b431aa5aa2c93355d3efe8350ab9b8c2d52e300a89c93f9e88d9'},
+]
+
+# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
+# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90. 
+dependencies = [
+    ('HDF5', '1.14.0'),
+    ('Wannier90', '3.1.0', '-serial'),
+]
+
+prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
+
+# AMD/Intel CPU switch - We set xHost by default; change it to -march=core-avx2 when necessary
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
+    prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+buildopts = 'std gam ncl '
+
+max_parallel = 1
+
+files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
+    'dirs': []
+}
+modluafooter = 'add_property("state","license")'
+
+moduleclass = 'chem'
diff --git a/v/VASP/VASP-6.3.1-intel-hdf5.patch b/v/VASP/VASP-6.3.1-intel-hdf5.patch
new file mode 120000
index 00000000..be04d8e6
--- /dev/null
+++ b/v/VASP/VASP-6.3.1-intel-hdf5.patch
@@ -0,0 +1 @@
+VASP-6.4.3-intel-hdf5.patch
\ No newline at end of file