new file: a/AOCC/AOCC-2.2.0-GCCcore-10.2.0.eb

new file:   a/Amber/Amber-20-foss-2020b.eb
	new file:   a/Amber/Amber-20.11-foss-2020b-AmberTools-21.3.eb
	new file:   l/LAMMPS/LAMMPS-20201029-intel-2020a.eb
	modified:   o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb
	new file:   p/phono3py/phono3py-2.0.0-conda.eb
	new file:   p/phonopy/phonopy-2.11.0-conda.eb
	deleted:    a/AOCC/AOCC-2.1.0-GCCcore-10.2.0.eb
	deleted:    p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb

a/AOCC/AOCC-2.2.0-GCCcore-10.2.0.eb

@@ -1,11 +1,8 @@
-#
+# IT4Innovations
-# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
+# LK 2021
-#
+
-# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
-# reciPY derived from preexisting reciPy for GCCcore-9.3.0.
-#
 name = 'AOCC'
-version = '2.1.0'
+version = '2.2.0'
 
 homepage = 'https://developer.amd.com/amd-aocc/'
 description = "AMD Optimized C/C++ & Fortran compilers (AOCC) based on LLVM 11.0"

a/Amber/Amber-20-foss-2020b.eb

@@ -0,0 +1,66 @@
+# IT4Innovations 
+# LK 2021
+
+name = 'Amber'
+local_amber_ver = 20
+local_ambertools_ver = 21
+# Patch levels from http://ambermd.org/AmberPatches.php and http://ambermd.org/ATPatches.php
+patchlevels = (3, 11)  # (AmberTools, Amber)
+version = '%s.%s' % (local_amber_ver, patchlevels[1])
+versionsuffix = '-AmberTools-%s.%s' % (local_ambertools_ver, patchlevels[0])
+
+homepage = 'http://ambermd.org/amber.html'
+description = """Amber (originally Assisted Model Building with Energy Refinement) is software for performing
+ molecular dynamics and structure prediction."""
+
+toolchain = {'name': 'foss', 'version': '2020b'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+sources = [
+    '%%(name)s%s.tar.bz2' % local_amber_ver,
+    'AmberTools%s.tar.bz2' % local_ambertools_ver,
+]
+patches = [
+    'AmberTools-20_cmake-locate-netcdf.patch',
+    'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch',
+    'AmberTools-20_fix_xblas_missing_make_dependency.patch',
+]
+checksums = [
+    'a4c53639441c8cc85adee397933d07856cc4a723c82c6bea585cd76c197ead75',  # Amber20.tar.bz2
+    'f55fa930598d5a8e9749e8a22d1f25cab7fcf911d98570e35365dd7f262aaafd',  # AmberTools21.tar.bz2
+    '473e07c53b6f641d96d333974a6af2e03413fecef79f879d3fdecf7fecaab4d0',  # AmberTools-20_cmake-locate-netcdf.patch
+    # AmberTools-20_fix_missing_MPI_LIBRARY_error.patch
+    '185040c79c8799d4f2d75139b7c648a1863f3484c4e1baab3470d2cf8d660b65',
+    # AmberTools-20_fix_xblas_missing_make_dependency.patch
+    'ff25e91fdc72347a778c3837b581e174d6a8c71efa5b46e11391b18bca84fd65',
+]
+
+builddependencies = [
+    ('Bison', '3.7.1'),
+    ('CMake', '3.18.4'),
+    ('flex', '2.6.4'),
+    ('make', '4.3'),
+]
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('bzip2', '1.0.8'),
+    ('Python', '3.8.6'),
+    ('SciPy-bundle', '2020.11'),  # mpi4py required for MMPBSA
+    ('Perl', '5.32.0'),
+    ('Boost', '1.74.0'),
+    ('libreadline', '8.0'),
+    ('matplotlib', '3.3.3'),
+    ('netCDF', '4.7.4'),
+    ('netCDF-Fortran', '4.5.3'),
+    ('PnetCDF', '1.12.2'),
+    ('Tkinter', '3.8.6'),
+    ('X11', '20201008'),
+]
+
+# All tests are expected to pass or be skipped
+runtest = True
+
+static = False
+
+moduleclass = 'chem'

a/Amber/Amber-20.11-foss-2020b-AmberTools-21.3.eb

@@ -0,0 +1,61 @@
+name = 'Amber'
+local_amber_ver = 20
+local_ambertools_ver = 21
+# Patch levels from http://ambermd.org/AmberPatches.php and http://ambermd.org/ATPatches.php
+patchlevels = (3, 11)  # (AmberTools, Amber)
+version = '%s.%s' % (local_amber_ver, patchlevels[1])
+versionsuffix = '-AmberTools-%s.%s' % (local_ambertools_ver, patchlevels[0])
+
+homepage = 'http://ambermd.org/amber.html'
+description = """Amber (originally Assisted Model Building with Energy Refinement) is software for performing
+ molecular dynamics and structure prediction."""
+
+toolchain = {'name': 'foss', 'version': '2020b'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+sources = [
+    '%%(name)s%s.tar.bz2' % local_amber_ver,
+    'AmberTools%s.tar.bz2' % local_ambertools_ver,
+]
+patches = [
+    'AmberTools-20_cmake-locate-netcdf.patch',
+    'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch',
+    'AmberTools-20_fix_xblas_missing_make_dependency.patch',
+]
+checksums = [
+    '559d5b7b872344c268a62ebd5d33f71d',  # Amber20.tar.bz2
+    '81bd97be0aa9d3e728f2db5f63987e04',  # AmberTools21.tar.bz2
+    '473e07c53b6f641d96d333974a6af2e03413fecef79f879d3fdecf7fecaab4d0',  # AmberTools-20_cmake-locate-netcdf.patch
+    '185040c79c8799d4f2d75139b7c648a1863f3484c4e1baab3470d2cf8d660b65', # AmberTools-20_fix_missing_MPI_LIBRARY_error.patch
+    'ff25e91fdc72347a778c3837b581e174d6a8c71efa5b46e11391b18bca84fd65', #AmberTools-20_fix_xblas_missing_make_dependency.patch
+]
+
+builddependencies = [
+    ('Bison', '3.7.1'),
+    ('CMake', '3.18.4'),
+    ('flex', '2.6.4'),
+    ('make', '4.3'),
+]
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('bzip2', '1.0.8'),
+    ('Python', '3.8.6'),
+    ('SciPy-bundle', '2020.11'),  # mpi4py required for MMPBSA
+    ('Perl', '5.32.0'),
+    ('Boost', '1.74.0'),
+    ('libreadline', '8.0'),
+    ('matplotlib', '3.3.3'),
+    ('netCDF', '4.7.4'),
+    ('netCDF-Fortran', '4.5.3'),
+    ('PnetCDF', '1.12.2'),
+    ('Tkinter', '3.8.6'),
+    ('X11', '20201008'),
+]
+
+# All tests are expected to pass or be skipped
+runtest = True
+
+static = False
+
+moduleclass = 'chem'

l/LAMMPS/LAMMPS-20201029-intel-2020a.eb

@@ -0,0 +1,52 @@
+# IT4Innovations 2021
+
+easyblock = 'CmdCp'
+
+name = 'LAMMPS'
+version = '20201029'
+
+homepage = 'http://lammps.sandia.gov'
+description = """LAMMPS is a classical molecular dynamics code,
+and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
+Has potentials for solid-state materials (metals, semiconductors) and soft
+matter (biomolecules, polymers) and coarse-grained or mesoscopic systems.
+It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic,
+meso, or continuum scale."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+
+source_urls = ['https://github.com/lammps/lammps/archive/refs/tags/']
+sources = ['stable_29Oct2020.tar.gz']
+
+dependencies = [
+    ('tbb', '2020.1'),
+    ('gperftools', '2.8'),
+]
+
+builddependencies = [
+    ('CMake', '3.16.4'),
+]
+
+# deprecated MEAM, REAX
+
+local_commands = "cd src && "
+local_commands += "make yes-kokkos && make yes-user-meamc && "
+local_commands += "make yes-user-phonon && make yes-misc && "
+local_commands += "make yes-kspace && make yes-manybody && make yes-molecule && "
+local_commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
+local_commands += "make yes-user-reaxc && make yes-user-omp && "
+local_commands += "make yes-spin && make yes-user-diffraction && "
+local_commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps"
+
+cmds_map = [('.*', local_commands)]
+
+files_to_copy = [
+    (['src/lammps'], 'bin'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/lammps'],
+    'dirs': [''],
+}
+
+moduleclass = 'chem'

o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb

@@ -19,7 +19,7 @@ toolchain = SYSTEM
 # Download from https://orcaforum.kofo.mpg.de
 sources = ['orca_5_0_1_linux_x86-64_openmpi411.tar.xz']
 checksums = ['aea3885f746f35e24485384a374c1217']
-dependencies = [('OpenMPI', '4.1.1', '-GCC-10.3.0')]
+dependencies = [('OpenMPI', '4.1.1', '-GCC-10.2.0')]
 
 sanity_check_paths = {
     'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',

p/phono3py/phono3py-2.0.0-conda.eb

@@ -0,0 +1,27 @@
+# IT4Innovations 2021
+# JK
+
+easyblock = "Conda"
+
+name = 'phono3py'
+version = '2.0.0'
+versionsuffix = '-conda'
+
+homepage = 'http://phonopy.sourceforge.net/phono3py/index.html'
+description = """This software calculates phonon-phonon interaction related properties"""
+
+toolchain = SYSTEM
+
+dependencies = [
+    ('Anaconda3', '2021.05'),
+]
+
+requirements = "%(namelower)s"
+channels = ['atztogo']
+
+sanity_check_paths = {
+    'files': ['bin/phono3py', 'bin/phonopy'],
+    'dirs': ['bin', 'lib']
+}
+
+moduleclass = 'phys'

p/phonopy/phonopy-2.11.0-conda.eb

@@ -0,0 +1,27 @@
+# IT4Innovations 2021
+# JK
+
+easyblock = "Conda"
+
+name = 'phonopy'
+version = '2.11.0'
+versionsuffix = '-conda'
+
+homepage = 'http://phonopy.sourceforge.net/phono3py/index.html'
+description = """This software calculates phonon-phonon interaction related properties"""
+
+toolchain = SYSTEM
+
+dependencies = [
+    ('Anaconda3', '2021.05'),
+]
+
+requirements = "%(namelower)s"
+channels = ['atztogo']
+
+sanity_check_paths = {
+    'files': ['bin/phonopy'],
+    'dirs': ['bin', 'lib']
+}
+
+moduleclass = 'phys'

p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb

@@ -1,42 +0,0 @@
-# IT4Innovations 2021
-# JK
-
-easyblock = 'PythonPackage'
-
-name = 'phonopy'
-version = '2.11.0'
-versionsuffix = '-Python-%(pyver)s'
-
-homepage = 'https://atztogo.github.io/phonopy/'
-description = """Phonopy is an open source package of phonon calculations based on the supercell approach."""
-
-toolchain = {'name': 'intel', 'version': '2020a'}
-
-sources = [SOURCE_TAR_GZ]
-
-dependencies = [
-    ('Python', '3.8.2'),
-    ('SciPy-bundle', '2020.03', versionsuffix),  # for numpy
-    ('matplotlib', '3.2.1', versionsuffix),
-    ('PyYAML', '5.3.1', '-GCCcore-10.2.0', True),
-    ('h5py', '2.10.0', versionsuffix),
-    ('spglib-python', '1.16.0', versionsuffix),
-]
-
-# required because we're building a Python package using Intel compilers on top of Python built with GCC
-check_ldshared = True
-
-download_dep_fail = True
-use_pip = True
-
-sanity_check_paths = {
-    'files': ['bin/phonopy'],
-    'dirs': ['lib/python%(pyshortver)s/site-packages'],
-}
-
-sanity_check_commands = ["phonopy --help"]
-
-sanity_pip_check = True
-
-# EasyBuilders to maji jako lib, ale ma to byt chem
-moduleclass = 'chem'