mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 23:42:12 +01:00
modified: h/HyperQueue/HyperQueue-0.10.0.eb
new file: v/vaspkit/vaspkit-1.3.3-foss-2020b-fix-install.patch new file: v/vaspkit/vaspkit-1.3.3-foss-2020b.eb deleted: v/vaspkit/vaspkit-1.3.3-fix-setup-script.patch deleted: v/vaspkit/vaspkit-1.3.3.eb
This commit is contained in:
Jakub Kropacek
easybuild
parent
a110c1f9d4
commit
1be5084bb8
@ -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
|
||||
|
||||
|
||||
@ -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
|
||||
71
v/vaspkit/vaspkit-1.3.3-foss-2020b-fix-install.patch
Normal file
71
v/vaspkit/vaspkit-1.3.3-foss-2020b-fix-install.patch
Normal file
@ -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 '
|
||||
33
v/vaspkit/vaspkit-1.3.3-foss-2020b.eb
Normal file
33
v/vaspkit/vaspkit-1.3.3-foss-2020b.eb
Normal file
@ -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'
|
||||
@ -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'
|
||||
Loading…
x
Reference in New Issue
Block a user