diff --git a/c/CP2K/CP2K-2022.1-foss-2021a-CUDA-11.4.1.eb b/c/CP2K/CP2K-2022.1-foss-2021a-CUDA-11.4.1.eb deleted file mode 100644 index c9c5dbaa..00000000 --- a/c/CP2K/CP2K-2022.1-foss-2021a-CUDA-11.4.1.eb +++ /dev/null @@ -1,42 +0,0 @@ -# IT4Innovations 2022 -# JK -# uses special easyblock for CUDA support! - -name = 'CP2K' -version = '2022.1' -versionsuffix = '-CUDA-%(cudaver)s' - -homepage = 'https://www.cp2k.org/' -description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular - simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different - methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and - classical pair and many-body potentials. """ - -toolchain = {'name': 'foss', 'version': '2021a'} -toolchainopts = {'pic': True, 'openmp': True} - -source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/'] -sources = [SOURCELOWER_TAR_BZ2] -checksums = ['2c34f1a7972973c62d471cd35856f444f11ab22f2ff930f6ead20f3454fd228b'] - -dependencies = [ - ('CUDA', '11.4.1', '', True), - ('Libint', '2.6.0', '-lmax-6-cp2k'), - ('libxc', '5.1.5'), - ('libxsmm', '1.16.2'), - ('FFTW', '3.3.9'), - ('PLUMED', '2.7.2'), -] - -builddependencies = [ - ('flex', '2.6.4'), - ('Bison', '3.7.6'), -] - -type = 'psmp' - -# regression test reports handful of failures, -# we're assuming those are OK to ignore... -ignore_regtest_fails = True - -moduleclass = 'chem' diff --git a/c/CP2K/CP2K-2022.1-fosscuda-2020b.eb b/c/CP2K/CP2K-9.1-fosscuda-2020b.eb similarity index 93% rename from c/CP2K/CP2K-2022.1-fosscuda-2020b.eb rename to c/CP2K/CP2K-9.1-fosscuda-2020b.eb index 6464c970..5acf1823 100644 --- a/c/CP2K/CP2K-2022.1-fosscuda-2020b.eb +++ b/c/CP2K/CP2K-9.1-fosscuda-2020b.eb @@ -1,5 +1,6 @@ # IT4Innovations 2022 # LK JK +# --include-easyblocks /apps/easybuild/it4i-easyblocks/easyblocks/c/cp2k.py !!! name = 'CP2K' version = '8.2' diff --git a/i/iCommands/iCommands-4.3.0.eb b/i/iCommands/iCommands-4.3.0.eb new file mode 100644 index 00000000..06218cad --- /dev/null +++ b/i/iCommands/iCommands-4.3.0.eb @@ -0,0 +1,31 @@ +# Note: +# This is an easyconfig file for EasyBuild, see https://github.com/easybuilders/easybuild +# It was auto-generated based on a template easyconfig, so it should be used with care. +easyblock = 'ConfigureMake' + +name = 'NAME' +version = 'VERSION' + +homepage = 'http://www.example.com' +description = """TEMPLATE DESCRIPTION""" + +# toolchain name should be 'TEMPLATE' if this is a template, so EasyBuild knows and is willing to use it as a template +toolchain = {'name': 'TEMPLATE', 'version': 'TK_VERSION'} +toolchainopts = {} # toolchain options, e.g. opt, pic, usempi, optarch, ... + +# For sources line to work correctly with --try-software-version, you MUST employ %s OR use a construct like SOURCE_TAR_GZ +sources = ['%(name)s-%(version)s.tar.gz'] +source_urls = ['http://www.example.com'] + +patches = [] + +dependencies = [] + +# The sanity test MUST be tuned before going production and submitting your contribution to upstream git repositories +sanity_check_paths = { + 'files': [], + 'dirs': ["."] +} + +# You SHOULD change the following line; Kindly consult other easyconfigs for possible options +moduleclass = 'base' diff --git a/i/iRODS/iRODS-0.7.6.eb b/i/irodsfs/irodsfs-0.7.6.eb similarity index 87% rename from i/iRODS/iRODS-0.7.6.eb rename to i/irodsfs/irodsfs-0.7.6.eb index ae817d06..06745ea6 100644 --- a/i/iRODS/iRODS-0.7.6.eb +++ b/i/irodsfs/irodsfs-0.7.6.eb @@ -3,7 +3,7 @@ easyblock = 'PackedBinary' -name = 'iRODS' +name = 'irodsfs' version = '0.7.6' homepage = 'https://github.com/cyverse/irodsfs/' @@ -24,6 +24,7 @@ postinstallcmds = [ 'cp /mnt/proj3/easybuild/scripts/irods-startup.sh %(installdir)s/', 'curl -L https://docs.it4i.cz/irods1.it4i.cz.crt -o %(installdir)s/irods1.it4i.cz.crt', ] -modluafooter = 'execute{cmd="bash $EBROOTIRODS/irods-startup.sh", modeA={"load"}}' + +modluafooter = 'execute{cmd="bash $EBROOTIRODSFS/irods-startup.sh", modeA={"load"}}' moduleclass = 'tools'