mirror of https://github.com/QMCPACK/qmcpack.git
44 lines
1.2 KiB
Bash
Executable File
44 lines
1.2 KiB
Bash
Executable File
#!/bin/bash
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# this script generates all the input files for GPU and CPU-J3 tests from CPU test input files.
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for name in dmc-*-cpu
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do
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# generate GPU input files
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new_folder=`echo $name | sed "s/cpu/gpu/"`
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natom=`echo $name | sed "s/^.*a//" | sed "s/\-e.*$//"`
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size=$((natom/4))
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mkdir $new_folder
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ref_file=$name/NiO-fcc-S$size-dmc.xml
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new_file=$new_folder/NiO-fcc-S$size-dmc.xml
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../../adjust_qmcpack_input.py -w 32 $ref_file -o $new_file
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# bring back the commended lines
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grep '^ <!' $ref_file > commented_lines
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sed -i "0,/^ $/{/^ $/d;}" $new_file
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sed -i "/^ $/r commented_lines" $new_file
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sed -i "/^ $/d" $new_file
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# generate GPU input files with J3
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if [ -e $name/J123.xml ]
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then
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new_folder=$name-J3
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natom=`echo $name | sed "s/^.*a//" | sed "s/\-e.*$//"`
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size=$((natom/4))
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mkdir $new_folder
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ref_file=$name/NiO-fcc-S$size-dmc.xml
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new_file=$new_folder/NiO-fcc-S$size-dmc.xml
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../../adjust_qmcpack_input.py -j $name/J123.xml $ref_file -o $new_file
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# bring back the commended lines
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grep '^ <!' $ref_file > commented_lines
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sed -i "0,/^ $/{/^ $/d;}" $new_file
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sed -i "/^ $/r commented_lines" $new_file
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sed -i "/^ $/d" $new_file
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fi
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done
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rm commented_lines
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