new file: g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.2.eb

new file:   m/Molpro/Molpro-mpp-2021.2.0.linux_x86_64_openmp.eb
	new file:   m/Molpro/Molpro-mpp-2021.3.1.linux_x86_64_mpipr.eb
	new file:   m/Molpro/Molpro-mpp-2021.3.1.linux_x86_64_sockets.eb
	new file:   p/PLUMED/PLUMED-2.7.3-intel-2020b-Python-3.8.6.eb

g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.2.eb

@@ -0,0 +1,34 @@
+# IT4Innovations 2020
+# LK
+
+name = 'GROMACS'
+version = '2021.4'
+local_plum_ver = '2.7.3'
+versionsuffix = '-PLUMED-%s' % local_plum_ver
+
+homepage = 'http://www.gromacs.org'
+description = """
+GROMACS is a versatile package to perform molecular dynamics,
+ i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
+
+This is a GPU enabled build, containing both MPI and threadMPI binaries.
+"""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'openmp': True, 'usempi': True}
+
+source_urls = [
+    'https://ftp.gromacs.org/pub/gromacs/',
+    'ftp://ftp.gromacs.org/pub/gromacs/',
+]
+sources = [SOURCELOWER_TAR_GZ]
+
+builddependencies = [
+    ('CMake', '3.18.4'),
+]
+
+dependencies = [
+    ('PLUMED', local_plum_ver, '-Python-3.8.6'),
+]
+
+moduleclass = 'bio'

m/Molpro/Molpro-mpp-2021.2.0.linux_x86_64_openmp.eb

@@ -0,0 +1,23 @@
+# IT4Innovations 2021
+# LK
+
+name = 'Molpro'
+version = '2021.2.0'
+versionprefix = 'mpp-'
+versionsuffix = '.linux_x86_64_openmp'
+
+homepage = 'https://www.molpro.net'
+description = """Molpro is a local_complete system of ab initio programs for molecular electronic structure calculations."""
+
+toolchain = SYSTEM
+
+# no source URL available, requires registration to download
+sources = ['%(namelower)s-%(versionprefix)s%(version)s%(versionsuffix)s.sh']
+
+precompiled_binaries = True
+
+# license file - uncomment if a licence file is supplied by your site and
+# is valid for all users - the value of license_file may have to be changed
+# license_file = HOME + '/licenses/%(name)s/license.lic'
+
+moduleclass = 'chem'

m/Molpro/Molpro-mpp-2021.3.1.linux_x86_64_mpipr.eb

@@ -0,0 +1,23 @@
+# IT4Innovations 2021
+# LK
+
+name = 'Molpro'
+version = '2021.3.1'
+versionprefix = 'mpp-'
+versionsuffix = '.linux_x86_64_mpipr'
+
+homepage = 'https://www.molpro.net'
+description = """Molpro is a local_complete system of ab initio programs for molecular electronic structure calculations."""
+
+toolchain = SYSTEM
+
+# no source URL available, requires registration to download
+sources = ['%(namelower)s-%(versionprefix)s%(version)s%(versionsuffix)s.sh']
+
+precompiled_binaries = True
+
+# license file - uncomment if a licence file is supplied by your site and
+# is valid for all users - the value of license_file may have to be changed
+# license_file = HOME + '/licenses/%(name)s/license.lic'
+
+moduleclass = 'chem'

m/Molpro/Molpro-mpp-2021.3.1.linux_x86_64_sockets.eb

@@ -0,0 +1,23 @@
+# IT4Innovations 2021
+# LK
+
+name = 'Molpro'
+version = '2021.3.1'
+versionprefix = 'mpp-'
+versionsuffix = '.linux_x86_64_sockets'
+
+homepage = 'https://www.molpro.net'
+description = """Molpro is a local_complete system of ab initio programs for molecular electronic structure calculations."""
+
+toolchain = SYSTEM
+
+# no source URL available, requires registration to download
+sources = ['%(namelower)s-%(versionprefix)s%(version)s%(versionsuffix)s.sh']
+
+precompiled_binaries = True
+
+# license file - uncomment if a licence file is supplied by your site and
+# is valid for all users - the value of license_file may have to be changed
+# license_file = HOME + '/licenses/%(name)s/license.lic'
+
+moduleclass = 'chem'

p/PLUMED/PLUMED-2.7.3-intel-2020b-Python-3.8.6.eb

@@ -0,0 +1,60 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'PLUMED'
+version = '2.7.3'
+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'