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1be5084bb8
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
72 lines
5.3 KiB
Diff
72 lines
5.3 KiB
Diff
Patch to adjust the installation process for the cluster environment and to
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circumvent the setup.sh as much as possible.
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Jakub Kropáček (anselmicz), 2022-05-20
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diff -ru vaspkit.1.3.3-orig/how_to_set_auto_plot vaspkit.1.3.3/how_to_set_auto_plot
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--- vaspkit.1.3.3-orig/how_to_set_auto_plot 2022-05-20 11:16:25.581946906 +0200
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+++ vaspkit.1.3.3/how_to_set_auto_plot 2022-05-20 11:20:52.216556854 +0200
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@@ -1,7 +1,7 @@
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(1) Make sure you have installed python3, numpy, scipy, matplotlib, etc.
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(2) Add the following parameters in the ~/.vaspkit file;
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#######################################################################
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- PYTHON_BIN ~/anaconda3/bin/python3
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+ PYTHON_BIN $EBROOTPYTHON/bin/python3
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AUTO_PLOT .TRUE.
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#######################################################################
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(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.
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diff -ru vaspkit.1.3.3-orig/how_to_set_environment_variables vaspkit.1.3.3/how_to_set_environment_variables
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--- vaspkit.1.3.3-orig/how_to_set_environment_variables 2022-05-20 11:16:25.564947122 +0200
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+++ vaspkit.1.3.3/how_to_set_environment_variables 2022-05-20 11:27:19.284633083 +0200
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@@ -11,8 +11,8 @@
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MINI_INCAR = .FALSE. # .TRUE. or .FALSE.; A simplified INCAR will be written when MINI_INCAR set to .TRUE.
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USER_DEFINED_INCAR = .FALSE. # .TRUE. or .FALSE.; whether to use embedded INCAR templates or user defined INCAR templates
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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.
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-PYTHON_BIN = ~/anaconda3/bin/python3 # Python executable program with its installation path. I recommend you install anaconda package for Python data science
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-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.
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+PYTHON_BIN = $EBROOTPYTHON/bin/python3 # Python executable program with its installation path. I recommend you install anaconda package for Python data science
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+VASPKIT_UTILITIES_PATH = $EBROOTVASPKIT/utilities # IF ADVANCED_USER is .TRUE., set VASPKIT_UTILITIES_PATH like ~/vaspkit.1.x.x/utilities in order to use scripts in it.
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ADVANCED_USER = .TRUE. # .TRUE. or .FALSE.; Please fill in your settings in the block 'USER_DEFINED' if you want vaspkit to integrate your own scripts in the 'UTILITIES' file.
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SET_INCAR_WRITE_MODE = OVERRIDE # OVERRIDE, APPEND, BACK-UP-OLD,BACK-UP-NEW; "Customize INCAR File" whether to override existing or appending existing INCAR/backup existing INCAR to INCAR.old && write into INCAR/write into INCAR.new
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SCISSOR_CORRECTION = .FALSE. # .TRUE. or .FALSE.; whether to correct the DFT-band gap of nonmagnetic semiconductors to matches with that of the experimental, HSE or GW value (default: .FALSE)
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diff -ru vaspkit.1.3.3-orig/setup.sh vaspkit.1.3.3/setup.sh
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--- vaspkit.1.3.3-orig/setup.sh 2022-05-20 11:16:20.530011136 +0200
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+++ vaspkit.1.3.3/setup.sh 2022-05-20 11:30:45.085014860 +0200
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@@ -1,34 +1,12 @@
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#!/bin/bash
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-vaspkit_path=`pwd`
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-vaspkit_env=~
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-cp ~/.bashrc ~/.bashrc.bk
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+vaspkit_path="$EBROOTVASPKIT"
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+vaspkit_env="$HOME"
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echo "+------------------------------------------------------------------------+"
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if [ ! -f "${vaspkit_env}/.vaspkit" ]; then
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- cp how_to_set_environment_variables ~/.vaspkit
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+ cp "$EBROOTVASPKIT/how_to_set_environment_variables" "$HOME/.vaspkit"
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echo "| The ~/.vaspkit file for vaspkit code has been added. |"
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echo "| Please modify ~/.vaspkit based on your account settings! |"
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else
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echo "| The ~/.vaspkit file already existed and skipped. |"
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fi
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-if [ `grep -c "vaspkit" ~/.bashrc` -eq '1' ]; then
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- n=`grep -rin "vaspkit" ~/.bashrc|awk -F ':' '{print $1}'`
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- sed -i ""${n}"c export PATH=${vaspkit_path}/bin:\${PATH}" ~/.bashrc
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- echo "| The PATH variable for vaspkit code has been updated. |"
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-else
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- echo "export PATH=${vaspkit_path}/bin:\${PATH}" >>~/.bashrc
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- echo "| The PATH variable for vaspkit code has been added. |"
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-fi
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-
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-VASPKIT_UTILITIES_PATH_VARIABLE="VASPKIT_UTILITIES_PATH ${vaspkit_path}/utilities"
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-if [ `grep -c "VASPKIT_UTILITIES_PATH" ~/.vaspkit` -eq '1' ]; then
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- n=`grep -rin "VASPKIT_UTILITIES_PATH" ~/.vaspkit|awk -F ':' '{print $1}'`
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- sed -i ""${n}"c ${VASPKIT_UTILITIES_PATH_VARIABLE}" ~/.vaspkit
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- echo "| The VASPKIT_UTILITIES_PATH variable has been updated. |"
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-else
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- echo "${VASPKIT_UTILITIES_PATH_VARIABLE}" >>~/.vaspkit
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- echo "| The VASPKIT_UTILITIES_PATH variable has been added. |"
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-fi
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- echo "| The old environment variables have been backed up to ~/.bashrc.bk file |"
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echo "+------------------------------------------------------------------------+"
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- echo ' The last step left to complete installation. '
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- echo ' Please run source ~/.bashrc '
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