modified: d/DOLFIN/DOLFIN-2019.1.0-intel-2020a-Py-3.7.eb

new file:   f/FFC/FFC-2018.1.0-conda.eb
	modified:   f/FFC/FFC-2019.1.0-conda.eb
	modified:   o/OpenMPI/OpenMPI-1.10.7-GCC-6.3.0-2.27.eb
	new file:   p/PLY/PLY-3.11-intel-2020a-Py-3.7.eb
	modified:   p/petsc4py/petsc4py-3.12.0-Py-3.7.eb
	modified:   r/RELION/RELION-3.1.0-intel-2020a.eb
	new file:   r/RELION/fltk-ftp.patch
	deleted:    r/RELION/RELION-3.1.0-gompi-2019b.eb

d/DOLFIN/DOLFIN-2019.1.0-intel-2020a-Py-3.7.eb

@@ -1,6 +1,8 @@
 # IT4Innovations 2020
 # LK
 
+easyblock = 'CMakeMake'
+
 name = 'DOLFIN'
 version = '2019.1.0'
 versionsuffix = '-Py-3.7'
@@ -17,9 +19,9 @@ sources = [SOURCELOWER_TAR_GZ]
 
 builddependencies = [
     ('CMake', '3.16.2', '', True),
-    ('pkg-config', '0.29.2', '', True),
+#    ('pkg-config', '0.29.2', '', True),
-    ('PatchELF', '0.9', '', True),
+#    ('PatchELF', '0.9', '', True),
-#    ('pybind11', '2.2.4', versionsuffix),
+#    ('pybind11', '2.4.3', versionsuffix, True),
 ]
 dependencies = [
     ('Py', '3.7', '', True),
@@ -27,25 +29,25 @@ dependencies = [
     ('FFC', '2019.1.0', versionsuffix),
     ('FIAT', '2019.1.0', versionsuffix),
     ('UFL', '2019.1.0', versionsuffix),
-    ('SCOTCH', '6.0.9'),
+#    ('SCOTCH', '6.0.9'),
-    ('SuiteSparse', '5.6.0', '-METIS-5.1.0'),
+#    ('SuiteSparse', '5.6.0', '-METIS-5.1.0'),
-    ('CGAL', '4.11.1'),
+#    ('CGAL', '4.11.1'),
-    ('PETSc', '3.12.4'),
+#    ('PETSc', '3.12.4'),
-    ('SLEPc', '3.12.2'),
+#    ('SLEPc', '3.12.2'),
-    ('HDF5', '1.10.6'),
+#    ('HDF5', '1.10.6'),
 #    ('Trilinos', '12.12.1', versionsuffix),
     ('zlib', '1.2.11', '', True),
     ('libxml2', '2.9.9', '', True),
     ('Eigen', '3.3.7', '', True),
 #    ('PLY', '3.11', versionsuffix),
 #    ('VTK', '8.1.0', versionsuffix),
-#    ('petsc4py', '3.9.1', versionsuffix),
+#    ('petsc4py', '3.12.0', versionsuffix, True),
-#    ('slepc4py', '3.9.0', versionsuffix),
+#    ('slepc4py', '3.12.0', versionsuffix, True),
 #    ('SUNDIALS', '2.7.0'),
-    ('ParMETIS', '4.0.3'),
+#    ('ParMETIS', '4.0.3'),
 ]
 
 # demos run as tests fail with 'bad X server connection', skipping for now
-runtest = False
+#runtest = False
 
 moduleclass = 'math'

f/FFC/FFC-2018.1.0-conda.eb

@@ -0,0 +1,27 @@
+# IT4Innovations 2020
+# LK
+
+easyblock = "Conda"
+
+name = 'FFC'
+version = '2018.1.0'
+versionsuffix = '-conda'
+
+homepage = 'http://phonopy.sourceforge.net/phono3py/index.html'
+description = """This software calculates phonon-phonon interaction related properties"""
+
+toolchain = SYSTEM
+
+dependencies = [
+    ('Anaconda3', '2019.10'),
+]
+
+requirements = "fenics=%(version)s mshr=%(version)s python=3.7"
+channels = ['conda-forge']
+
+sanity_check_paths = {
+    'files': ['bin/ffc'],
+    'dirs': ['bin', 'lib', 'lib64', 'include', 'sbin']
+}
+
+moduleclass = 'math'

f/FFC/FFC-2019.1.0-conda.eb

@@ -15,7 +15,7 @@ dependencies = [
     ('Anaconda3', '2019.10'),
 ]
 
-requirements = "fenics=%(version)s python=3.7"
+requirements = "fenics=%(version)s mshr=%(version)s slepc=3.12 python=3.8"
 channels = ['conda-forge']
 
 sanity_check_paths = {

o/OpenMPI/OpenMPI-1.10.7-GCC-6.3.0-2.27.eb

@@ -25,7 +25,7 @@ configopts += '--disable-dlopen '
 configopts += '--with-tm=/opt/pbs '  # Enable PBS
 
 # needed for --with-verbs
-osdependencies = [('libibverbs-dev', 'libibverbs-devel')]
+osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
 
 libs = [
     "mpi_cxx",

p/PLY/PLY-3.11-intel-2020a-Py-3.7.eb

@@ -0,0 +1,28 @@
+# IT4Innovations 2020
+# LK
+
+easyblock = 'PythonPackage'
+
+name = 'PLY'
+version = '3.11'
+versionsuffix = "-Py-3.7"
+
+homepage = "http://www.dabeaz.com/ply/"
+description = """PLY is yet another implementation of lex and yacc for Python."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+
+source_urls = [PYPI_LOWER_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['00c7c1aaa88358b9c765b6d3000c6eec0ba42abca5351b095321aef446081da3']
+
+dependencies = [('Py', '3.7', '', True)]
+
+download_dep_fail = True
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.7/site-packages'],
+}
+
+moduleclass = 'lib'

p/petsc4py/petsc4py-3.12.0-Py-3.7.eb

@@ -1,4 +1,5 @@
 # IT4Innovations 2020
+# LK
 
 easyblock = "PythonPackage"
 

r/RELION/RELION-3.1.0-gompi-2019b.eb

@@ -1,33 +0,0 @@
-# IT4Innovations 2020\
-# LK
-
-easyblock = 'CMakeMake'
-
-name = 'RELION'
-version = '3.1.0'
-
-homepage = 'http://www2.mrc-lmb.cam.ac.uk/relion/index.php/Main_Page'
-description = """RELION (for REgularised LIkelihood OptimisatioN, pronounce rely-on) is a stand-alone local_computer
- program that employs an empirical Bayesian approach to refinement of (multiple) 3D reconstructions or 2D class
- averages in electron cryo-microscopy (cryo-EM)."""
-
-toolchain = {'name': 'gompi', 'version': '2019b'}
-toolchainopts = {'opt': True}
-
-source_urls = ['https://github.com/3dem/relion/archive/']
-sources = ['%(version)s.tar.gz']
-
-builddependencies = [
-    ('CMake', '3.16.2', '', True),
-]
-
-dependencies = [
-    ('X11', '20190717', '', True),
-    ('libpng', '1.6.37', '', True),
-    ('FFTW', '3.3.8'),
-    ('FLTK', '1.3.5', '', True),
-]
-
-separate_build_dir = True
-
-moduleclass = 'bio'

r/RELION/RELION-3.1.0-intel-2020a.eb

@@ -15,24 +15,17 @@ toolchain = {'name': 'intel', 'version': '2020a'}
 
 source_urls = ['https://github.com/3dem/relion/archive/']
 sources = ['%(version)s.tar.gz']
+patches = ['fltk-ftp.patch']
 
-builddependencies = [('CMake', '3.16.2')]
+builddependencies = [
-
+    ('CMake', '3.16.2'),
-dependencies = [
-    ('X11', '20190717', '', ('GCCcore', '8.3.0')),
-    ('FLTK', '1.3.5', '', True),
-    ('LibTIFF', '4.1.0', '', ('GCCcore', '8.3.0')),
-#    ('tbb', '2019_U9', '', ('GCCcore', '8.3.0')),
-    ('FFTW', '3.3.8'),
-    ('GTK+', '3.24.13', '', ('GCCcore', '8.3.0')),
-    ('libXrender', '0.9.9', '', True),
 ]
 
-#configopts = "-DCMAKE_SHARED_LINKER_FLAGS='-lpthread'  -DMPI_INCLUDE_PATH=$EBROOTIMPI/include64 "
+dependencies = [
-#configopts += "-DMPI_C_COMPILER=$EBROOTIMPI/bin64/mpiicc -DMPI_CXX_COMPILER=$EBROOTIMPI/bin64/mpiicpc "
+    ('LibTIFF', '4.1.0', '', ('GCCcore', '8.3.0')),
-#configopts += "-DCUDA=OFF -DCudaTexture=OFF "
+]
-#configopts += "-DALTCPU=ON -DMKLFFT=ON "
+
-#configopts += "-DALTCPU=ON -DMKLFFT=ON -DFORCE_OWN_TBB=OFF "
+configopts = "-DMKLFFT=ON -DFORCE_OWN_FLTK=ON "
 
 sanity_check_paths = {
     'files': ['bin/relion'],

r/RELION/fltk-ftp.patch

@@ -0,0 +1,11 @@
+--- cmake/BuildFLTK.cmake.orig	2020-07-22 12:23:50.040767719 +0200
++++ cmake/BuildFLTK.cmake	2020-07-22 12:24:43.340803545 +0200
+@@ -36,7 +36,7 @@
+        
+     message(STATUS "no previous fltk found, the following paths are set for libs/headers TO BE built")
+     
+-    set(FLTK_TAR_FILE ftp://ftp.mrc-lmb.cam.ac.uk/pub/scheres/fltk-1.3.5-source.tar.gz) # FLTK 1.3.5
++    set(FLTK_TAR_FILE https://www.fltk.org/pub/fltk/1.3.5/fltk-1.3.5-source.tar.gz) # FLTK 1.3.5
+     set(FLTK_HASH e85017defd5a03ae82e634311db87bbf)
+     set(FLTK_TAR_NAME fltk-1.3.5-source.tar.gz)
+