From 100435c8b804699f06aa6ccd7079918c58780e0e Mon Sep 17 00:00:00 2001
From: Lukas Krupcik <lukas.krupcik@vsb.cz>
Date: Mon, 15 Nov 2021 09:27:27 +0100
Subject: [PATCH] 	new file:   a/ABINIT/ABINIT-9.6.1-intel-2020b.eb 
 new file:   p/PLUMED/PLUMED-2.7.2-intel-2020b-Python-3.8.6.eb

---
 a/ABINIT/ABINIT-9.6.1-intel-2020b.eb          | 70 +++++++++++++++++++
 .../PLUMED-2.7.2-intel-2020b-Python-3.8.6.eb  | 60 ++++++++++++++++
 2 files changed, 130 insertions(+)
 create mode 100644 a/ABINIT/ABINIT-9.6.1-intel-2020b.eb
 create mode 100644 p/PLUMED/PLUMED-2.7.2-intel-2020b-Python-3.8.6.eb

diff --git a/a/ABINIT/ABINIT-9.6.1-intel-2020b.eb b/a/ABINIT/ABINIT-9.6.1-intel-2020b.eb
new file mode 100644
index 00000000..281bc863
--- /dev/null
+++ b/a/ABINIT/ABINIT-9.6.1-intel-2020b.eb
@@ -0,0 +1,70 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'ABINIT'
+version = '9.6.1'
+
+homepage = 'https://www.abinit.org/'
+description = """ABINIT is a package whose main program allows one to find the total energy,
+ charge density and electronic structure of systems made of electrons and nuclei (molecules
+ and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a
+ planewave or wavelet basis."""
+
+# AMD/intel cpu
+toolchain = {'name': 'intel', 'version': '2020b'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
+else:
+   toolchainopts = {'usempi': True, 'pic': True}
+
+
+source_urls = ['https://www.abinit.org/sites/default/files/packages/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['d1c000c29bf216027d4ec0ccce4b5625']
+
+builddependencies = [
+    ('Python', '3.8.6'),
+]
+dependencies = [
+    ('libxc', '4.3.4'),
+    ('netCDF', '4.7.4'),
+    ('netCDF-Fortran', '4.5.3'),
+    ('HDF5', '1.10.6', '-parallel'),
+    ('Wannier90', '3.1.0'),
+]
+
+# Ensure MPI with intel wrappers.
+configopts = '--with-mpi="yes" --enable-openmp="no" '
+configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" '
+
+# BLAS/Lapack from MKL
+configopts += '--with-linalg-flavor=mkl '
+
+# FFTW from MKL
+configopts += '--with-fft-flavor=dfti '
+
+# libxc support
+configopts += '--with-libxc=${EBROOTLIBXC} '
+
+# hdf5/netcdf4 support
+configopts += '--with-netcdf="${EBROOTNETCDF}" '
+configopts += '--with-netcdf-fortran="${EBROOTNETCDFMINFORTRAN}" '
+configopts += '--with-hdf5="${EBROOTHDF5}" '
+
+# Wannier90
+configopts += '--with-wannier90="${EBROOTWANNIER90}" '
+preconfigopts = 'export WANNIER90_LIBS="-L$EBROOTWANNIER90/lib -lwannier" && '
+
+# 'make check' is just executing some basic unit tests.
+# Also running 'make tests_v1' to have some basic validation
+runtest = "check && make test_v1"
+
+sanity_check_paths = {
+    'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']],
+    'dirs': ['lib/pkgconfig'],
+}
+
+moduleclass = 'chem'
diff --git a/p/PLUMED/PLUMED-2.7.2-intel-2020b-Python-3.8.6.eb b/p/PLUMED/PLUMED-2.7.2-intel-2020b-Python-3.8.6.eb
new file mode 100644
index 00000000..54456bcd
--- /dev/null
+++ b/p/PLUMED/PLUMED-2.7.2-intel-2020b-Python-3.8.6.eb
@@ -0,0 +1,60 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'PLUMED'
+version = '2.7.2'
+versionsuffix = '-Python-%(pyver)s'
+
+homepage = 'https://www.plumed.org'
+description = """PLUMED is an open source library for free energy calculations in molecular systems which
+ works together with some of the most popular molecular dynamics engines. Free energy calculations can be
+ performed as a function of many order parameters with a particular  focus on biological problems, using
+ state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.
+ The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
+"""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'usempi': 'True'}
+
+source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
+sources = [SOURCE_TGZ]
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('GSL', '2.6'),
+    ('libmatheval', '1.1.11', '' , True),
+    ('Python', '3.8.6'),
+    ('SciPy-bundle', '2020.11'),
+    ('Boost', '1.74.0'),
+]
+
+preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '
+configopts = '--exec-prefix=%(installdir)s --enable-gsl --enable-modules=all --enable-python '
+configopts += '--enable-boost_graph --enable-boost_serialization '
+configopts += '--enable-asmjit '
+prebuildopts = 'source sourceme.sh && '
+
+# make sure that ld.gold linker is used
+# required to work around problems like "ld: BFD (GNU Binutils) 2.30 assertion fail elf.c:3564"
+# (problem with intel build but maintain consistency between easyconfigs)
+buildopts = 'LD_RO="ld.gold -r -o"'
+
+# install path for PLUMED libraries must be included in $LD_LIBRARY_PATH when Python bindings get built/installed
+preinstallopts = 'LD_LIBRARY_PATH="%(installdir)s/lib:$LD_LIBRARY_PATH" '
+
+sanity_check_paths = {
+    'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT],
+    'dirs': [],
+}
+
+sanity_check_commands = ["python -c 'import plumed'"]
+
+modextrapaths = {
+    'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT,
+    'PLUMED_ROOT': 'lib/plumed',
+    'PYTHONPATH': 'lib/plumed/python',
+}
+
+moduleclass = 'chem'