diff --git a/h/HyperQueue/HyperQueue-0.10.0.eb b/h/HyperQueue/HyperQueue-0.10.0.eb index cabd8d04..fea3a4cf 100644 --- a/h/HyperQueue/HyperQueue-0.10.0.eb +++ b/h/HyperQueue/HyperQueue-0.10.0.eb @@ -7,7 +7,10 @@ name = 'HyperQueue' version = '0.10.0' homepage = 'https://it4innovations.github.io/hyperqueue/' -description = """HyperQueue lets you build a computation plan consisting of a large amount of tasks and then execute it transparently over a system like SLURM/PBS. It dynamically groups jobs into SLURM/PBS jobs and distributes them to fully utilize allocated notes. You thus do not have to manually aggregate your tasks into SLURM/PBS jobs.""" +description = """HyperQueue lets you build a computation plan consisting of a large amount of tasks + and then execute it transparently over a system like SLURM/PBS. It dynamically groups jobs into SLURM/PBS jobs + and distributes them to fully utilize allocated notes. + You thus do not have to manually aggregate your tasks into SLURM/PBS jobs.""" toolchain = SYSTEM diff --git a/v/vaspkit/vaspkit-1.3.3-fix-setup-script.patch b/v/vaspkit/vaspkit-1.3.3-fix-setup-script.patch deleted file mode 100644 index b9449daa..00000000 --- a/v/vaspkit/vaspkit-1.3.3-fix-setup-script.patch +++ /dev/null @@ -1,15 +0,0 @@ ---- setup.sh-orig 2022-03-18 08:51:22.299365270 +0100 -+++ setup.sh 2022-03-18 08:47:49.044743450 +0100 -@@ -1,10 +1,10 @@ - #!/bin/bash --vaspkit_path=`pwd` -+vaspkit_path="$EBROOTVASPKIT" - vaspkit_env=~ - cp ~/.bashrc ~/.bashrc.bk - echo "+------------------------------------------------------------------------+" - if [ ! -f "${vaspkit_env}/.vaspkit" ]; then -- cp how_to_set_environment_variables ~/.vaspkit -+ cp ${vaspkit_path}/how_to_set_environment_variables ~/.vaspkit - echo "| The ~/.vaspkit file for vaspkit code has been added. |" - echo "| Please modify ~/.vaspkit based on your account settings! |" - else diff --git a/v/vaspkit/vaspkit-1.3.3-foss-2020b-fix-install.patch b/v/vaspkit/vaspkit-1.3.3-foss-2020b-fix-install.patch new file mode 100644 index 00000000..25aae2d8 --- /dev/null +++ b/v/vaspkit/vaspkit-1.3.3-foss-2020b-fix-install.patch @@ -0,0 +1,71 @@ +Patch to adjust the installation process for the cluster environment and to +circumvent the setup.sh as much as possible. + +Jakub Kropáček (anselmicz), 2022-05-20 +diff -ru vaspkit.1.3.3-orig/how_to_set_auto_plot vaspkit.1.3.3/how_to_set_auto_plot +--- vaspkit.1.3.3-orig/how_to_set_auto_plot 2022-05-20 11:16:25.581946906 +0200 ++++ vaspkit.1.3.3/how_to_set_auto_plot 2022-05-20 11:20:52.216556854 +0200 +@@ -1,7 +1,7 @@ + (1) Make sure you have installed python3, numpy, scipy, matplotlib, etc. + (2) Add the following parameters in the ~/.vaspkit file; + ####################################################################### +- PYTHON_BIN ~/anaconda3/bin/python3 ++ PYTHON_BIN $EBROOTPYTHON/bin/python3 + AUTO_PLOT .TRUE. + ####################################################################### + (3) Copy the plot presets from the vaspkit/how_to_set_environment_variable file to the ~/.vaspkit file. Must copy the block from #BEGIN_CUSTOMIZE_PLOT to #END_CUSTOMIZE_PLOT. +diff -ru vaspkit.1.3.3-orig/how_to_set_environment_variables vaspkit.1.3.3/how_to_set_environment_variables +--- vaspkit.1.3.3-orig/how_to_set_environment_variables 2022-05-20 11:16:25.564947122 +0200 ++++ vaspkit.1.3.3/how_to_set_environment_variables 2022-05-20 11:27:19.284633083 +0200 +@@ -11,8 +11,8 @@ + MINI_INCAR = .FALSE. # .TRUE. or .FALSE.; A simplified INCAR will be written when MINI_INCAR set to .TRUE. + USER_DEFINED_INCAR = .FALSE. # .TRUE. or .FALSE.; whether to use embedded INCAR templates or user defined INCAR templates + WRITE_SELECTIVE_DYNAMICS = .FALSE. # .TRUE. or .FALSE.; whether the selective dymanics set will be forced to write when SET_SELECTIVE_DYNAMICS_MODE set to .FALSE. +-PYTHON_BIN = ~/anaconda3/bin/python3 # Python executable program with its installation path. I recommend you install anaconda package for Python data science +-VASPKIT_UTILITIES_PATH = ~/vaspkit/utilities # IF ADVANCED_USER is .TRUE., set VASPKIT_UTILITIES_PATH like ~/vaspkit.1.x.x/utilities in order to use scripts in it. ++PYTHON_BIN = $EBROOTPYTHON/bin/python3 # Python executable program with its installation path. I recommend you install anaconda package for Python data science ++VASPKIT_UTILITIES_PATH = $EBROOTVASPKIT/utilities # IF ADVANCED_USER is .TRUE., set VASPKIT_UTILITIES_PATH like ~/vaspkit.1.x.x/utilities in order to use scripts in it. + ADVANCED_USER = .TRUE. # .TRUE. or .FALSE.; Please fill in your settings in the block 'USER_DEFINED' if you want vaspkit to integrate your own scripts in the 'UTILITIES' file. + SET_INCAR_WRITE_MODE = OVERRIDE # OVERRIDE, APPEND, BACK-UP-OLD,BACK-UP-NEW; "Customize INCAR File" whether to override existing or appending existing INCAR/backup existing INCAR to INCAR.old && write into INCAR/write into INCAR.new + SCISSOR_CORRECTION = .FALSE. # .TRUE. or .FALSE.; whether to correct the DFT-band gap of nonmagnetic semiconductors to matches with that of the experimental, HSE or GW value (default: .FALSE) +diff -ru vaspkit.1.3.3-orig/setup.sh vaspkit.1.3.3/setup.sh +--- vaspkit.1.3.3-orig/setup.sh 2022-05-20 11:16:20.530011136 +0200 ++++ vaspkit.1.3.3/setup.sh 2022-05-20 11:30:45.085014860 +0200 +@@ -1,34 +1,12 @@ + #!/bin/bash +-vaspkit_path=`pwd` +-vaspkit_env=~ +-cp ~/.bashrc ~/.bashrc.bk ++vaspkit_path="$EBROOTVASPKIT" ++vaspkit_env="$HOME" + echo "+------------------------------------------------------------------------+" + if [ ! -f "${vaspkit_env}/.vaspkit" ]; then +- cp how_to_set_environment_variables ~/.vaspkit ++ cp "$EBROOTVASPKIT/how_to_set_environment_variables" "$HOME/.vaspkit" + echo "| The ~/.vaspkit file for vaspkit code has been added. |" + echo "| Please modify ~/.vaspkit based on your account settings! |" + else + echo "| The ~/.vaspkit file already existed and skipped. |" + fi +-if [ `grep -c "vaspkit" ~/.bashrc` -eq '1' ]; then +- n=`grep -rin "vaspkit" ~/.bashrc|awk -F ':' '{print $1}'` +- sed -i ""${n}"c export PATH=${vaspkit_path}/bin:\${PATH}" ~/.bashrc +- echo "| The PATH variable for vaspkit code has been updated. |" +-else +- echo "export PATH=${vaspkit_path}/bin:\${PATH}" >>~/.bashrc +- echo "| The PATH variable for vaspkit code has been added. |" +-fi +- +-VASPKIT_UTILITIES_PATH_VARIABLE="VASPKIT_UTILITIES_PATH ${vaspkit_path}/utilities" +-if [ `grep -c "VASPKIT_UTILITIES_PATH" ~/.vaspkit` -eq '1' ]; then +- n=`grep -rin "VASPKIT_UTILITIES_PATH" ~/.vaspkit|awk -F ':' '{print $1}'` +- sed -i ""${n}"c ${VASPKIT_UTILITIES_PATH_VARIABLE}" ~/.vaspkit +- echo "| The VASPKIT_UTILITIES_PATH variable has been updated. |" +-else +- echo "${VASPKIT_UTILITIES_PATH_VARIABLE}" >>~/.vaspkit +- echo "| The VASPKIT_UTILITIES_PATH variable has been added. |" +-fi +- echo "| The old environment variables have been backed up to ~/.bashrc.bk file |" + echo "+------------------------------------------------------------------------+" +- echo ' The last step left to complete installation. ' +- echo ' Please run source ~/.bashrc ' diff --git a/v/vaspkit/vaspkit-1.3.3-foss-2020b.eb b/v/vaspkit/vaspkit-1.3.3-foss-2020b.eb new file mode 100644 index 00000000..9d6457d2 --- /dev/null +++ b/v/vaspkit/vaspkit-1.3.3-foss-2020b.eb @@ -0,0 +1,33 @@ +# IT4INNOVATIONS 2022 +# JK + +easyblock = 'Tarball' + +name = 'vaspkit' +version = '1.3.3' + +homepage = 'https://vaspkit.com/' +description = """VASPKIT aims at providing a powerful and user-friendly interface to perform high + throughput analysis of various material properties from the raw calculated data using the widely-used + VASP code.""" + +toolchain = {'name': 'foss', 'version': '2020b'} + +source_urls = [SOURCEFORGE_SOURCE] +sources = ['%(namelower)s.%(version)s.linux.x64.tar.gz'] +patches = ['vaspkit-1.3.3-foss-2020b-adjust-installation-process.patch'] +checksums = [ + 'a7d9e2cf011c424a8edadee7c893a34f2f886d0c450f803838a15b4c4a1561c9', # vaspkit.1.3.3.linux.x64.tar.gz + '0ba8cadc06cc3d753bbd25fae99e5c52599a1cac2d793ccd6a1eb7adb2a9e0be', # vaspkit-1.3.3-foss-2020b-fix-install.patch +] + +dependencies = [('matplotlib', '3.3.3')] + +sanity_check_paths = { + 'files': ["bin/vaspkit", "how_to_set_environment_variables", "setup.sh"], + 'dirs': ["bin"], +} + +modluafooter = 'execute{cmd="bash $EBROOTVASPKIT/setup.sh", modeA={"load"}}' + +moduleclass = 'tools' diff --git a/v/vaspkit/vaspkit-1.3.3.eb b/v/vaspkit/vaspkit-1.3.3.eb deleted file mode 100644 index ca97250d..00000000 --- a/v/vaspkit/vaspkit-1.3.3.eb +++ /dev/null @@ -1,28 +0,0 @@ -# IT4INNOVATIONS 2022 -# JK - -easyblock = 'PackedBinary' - -name = 'vaspkit' -version = '1.3.3' - -homepage = 'https://vaspkit.com/' -description = """VASPKIT aims at providing a powerful and user-friendly interface to perform high throughput analysis of various material properties from the raw calculated data using the widely-used VASP code.""" - -toolchain = SYSTEM - -source_urls = [SOURCEFORGE_SOURCE] -sources = ['%(namelower)s.%(version)s.linux.x64.tar.gz'] -patches = ['vaspkit-1.3.3-fix-setup-script.patch'] - -extract_sources = True - -dependencies = [ - ('matplotlib', '3.3.3', '', ('foss', '2020b')), -] - -skipsteps = ['sanitycheck'] - -modluafooter = 'execute{cmd="bash $EBROOTVASPKIT/setup.sh", modeA={"load"}}' - -moduleclass = 'tools'