mirror of https://gitlab.com/QEF/q-e.git
small changes in output format, to make it easier for check_example
[Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@986 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ballabio
parent
45760a7a5f
commit
93a1f09187
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@ -108,7 +108,7 @@ SUBROUTINE electrons()
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!
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CALL restart_in_electrons( iter, ik_, dr2 )
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!
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IF ( ik_ == - 1000 ) THEN
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IF ( ik_ == -1000 ) THEN
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!
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conv_elec = .TRUE.
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!
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@ -149,31 +149,33 @@ SUBROUTINE electrons()
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! ... first) the threshold is fixed to a default value of 1.D-5
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!
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IF ( istep > 1 ) ethr = 1.D-5
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IF ( imix >= 0 ) ngm0 = ngm
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!
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tcpu = get_clock( 'PWSCF' )
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WRITE( stdout, 9002 ) tcpu
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!
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!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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!%%%%%%%%%%%%%%%%%%%% iterate ! %%%%%%%%%%%%%%%%%%%%%
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!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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!
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IF ( imix >= 0 ) ngm0 = ngm
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IF ( lscf ) THEN
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WRITE( stdout, 9000 )
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ELSE
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WRITE( stdout, 9009 )
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END IF
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!
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#if defined (FLUSH)
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CALL flush( stdout )
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#endif
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!
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DO idum = 1, niter
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!
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tcpu = get_clock( 'PWSCF' )
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!
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WRITE( stdout, 9000 ) tcpu
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!
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IF ( imix >= 0 ) rho_save = rho
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!
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iter = iter + 1
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!
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IF ( lscf ) THEN
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!
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WRITE( stdout, 9010 ) iter, ecutwfc, mixing_beta
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!
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ELSE
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!
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WRITE( stdout, 9009 )
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!
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END IF
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!
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#if defined (FLUSH)
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@ -213,6 +215,11 @@ SUBROUTINE electrons()
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!
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CALL poolrecover( et, nbnd, nkstot, nks )
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!
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tcpu = get_clock( 'PWSCF' )
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WRITE( stdout, 9002 ) tcpu
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!
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WRITE( stdout, 9102 )
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!
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DO ik = 1, nkstot
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!
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IF ( lsda ) THEN
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@ -402,6 +409,11 @@ SUBROUTINE electrons()
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!
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CALL save_in_electrons( iter, dr2 )
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!
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tcpu = get_clock( 'PWSCF' )
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WRITE( stdout, 9002 ) tcpu
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!
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IF ( conv_elec ) WRITE( stdout, 9101 )
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!
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IF ( ( conv_elec .OR. MOD( iter, iprint ) == 0 ) .AND. &
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iswitch <= 2 ) THEN
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!
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@ -448,7 +460,6 @@ SUBROUTINE electrons()
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etot = eband + ( etxc - etxcc ) + ewld + ehart + deband + demet
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!
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IF ( lda_plus_u ) etot = etot + eth
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!
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IF ( tefield ) etot = etot + etotefield
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!
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IF ( ( conv_elec .OR. MOD( iter, iprint ) == 0 ) .AND. &
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@ -537,6 +548,8 @@ SUBROUTINE electrons()
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!
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END DO
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!
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IF ( lscf ) WRITE( stdout, 9101 )
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!
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WRITE( stdout, 9120 )
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!
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! <------- jump here if not scf
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@ -549,7 +562,8 @@ SUBROUTINE electrons()
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!
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! ... formats
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!
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9000 FORMAT(/' total cpu time spent up to now is ',F9.2,' secs')
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9000 FORMAT(/' Self-consistent Calculation')
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9002 FORMAT(/' total cpu time spent up to now is ',F9.2,' secs')
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9009 FORMAT(/' Band Structure Calculation')
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9010 FORMAT(/' iteration #',I3,' ecut=',F9.2,' ryd',5X, &
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'beta=',F4.2)
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@ -584,8 +598,10 @@ SUBROUTINE electrons()
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/' potential mean squ. error =',1PE15.1,' ryd^2')
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9090 FORMAT(/' the final potential is written on file ',A14)
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9100 FORMAT(/' this iteration took ',F9.2,' cpu secs')
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9101 FORMAT(/' End of self-consistent calculation')
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9102 FORMAT(/' End of band structure calculation')
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9110 FORMAT(/' convergence has been achieved')
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9120 FORMAT(/' convergence NOT achieved. stopping ...')
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9120 FORMAT(/' convergence NOT achieved, stopping')
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!
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CONTAINS
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!
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@ -3,6 +3,15 @@
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# check directories given as arguments, current directory if none
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if test $# = 0 ; then args="." ; else args="$@"; fi
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# pwdiff.sh must be in the same directory as this script
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dir=`echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
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pwdiff=$dir/pwdiff.sh
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if ! test -x "$pwdiff"
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then
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echo error: file pwdiff.sh not found or not executable
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exit -1
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fi
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n_wrong=0
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for dir in $args
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do
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@ -29,7 +38,7 @@ do
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for file in $output
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do
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echo " "checking $file...
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if ! ./pwdiff.sh $EXAMPLEDIR/reference/$file $EXAMPLEDIR/results/$file
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if ! $pwdiff $EXAMPLEDIR/reference/$file $EXAMPLEDIR/results/$file
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then
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wrong="$wrong $file"
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let n_wrong=n_wrong+1
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@ -1,5 +1,11 @@
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#!/usr/bin/awk -f
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# postdiff.awk -- postprocessor for checking outputs of PWscf examples
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# checking is done in three steps: preprocess, diff against reference
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# data, postprocess
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# this way "false positives" are eliminated, that is, differences that
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# don't mean that something went wrong
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# for each (group of) line(s)
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{
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# read block of lines from output of diff
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@ -1,10 +1,20 @@
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#!/usr/bin/awk -f
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# prediff.awk -- preprocessor for checking outputs of PWscf examples
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# checking is done in three steps: preprocess, diff against reference
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# data, postprocess
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# this way "false positives" are eliminated, that is, differences that
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# don't mean that something went wrong
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# for each (group of) line(s)
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{ check_line(); }
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function check_line()
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{
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# mark (groups of) lines that may be "false positives", by prepending
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# a key of the form "@key@"
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# postprocessor will check them based on key
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if (match($0, "Today is") || match($0, "cpu time") || match($0, "CPU"))
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{
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print_key("TIMING");
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@ -64,19 +74,20 @@ function check_line()
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{
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print_key("KWEIGHT");
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}
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else if (match($0, "iteration #.*ecut=.*beta="))
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else if (match($0, "Self-consistent Calculation"))
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{
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print_key("ITERATION");
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while (getline && ! match($0, "!") && ! match($0, "bands") \
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&& ! match($0, "the Fermi energy is"))
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while (getline && ! match($0, "End of self-consistent calculation"))
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print_key("ITERATION");
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print_key("ITERATION");
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print "@CHECKPOINT@";
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check_line();
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}
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else if (match($0, "WARNING:.*eigenvalues not converged") \
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|| match($0, "avg # of iterations"))
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else if (match($0, "Band Structure Calculation"))
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{
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print_key("ITERATION");
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while (getline && ! match($0, "End of band structure calculation"))
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print_key("ITERATION");
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print_key("ITERATION");
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}
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else if (match($0, "band energies") || match($0, "bands"))
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{
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@ -1,5 +1,26 @@
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#!/bin/sh
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# pwdiff.sh -- script for checking outputs of PWscf examples
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# checking is done in three steps: preprocess, diff against reference
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# data, postprocess
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# this way "false positives" are eliminated, that is, differences that
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# don't mean that something went wrong
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# pre/postprocessing scripts must be in the same directory as this one
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dir=`echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
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prediff=$dir/prediff.awk
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postdiff=$dir/postdiff.awk
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if ! test -f "$prediff"
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then
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echo error: file prediff.awk not found
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exit -1
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fi
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if ! test -f "$postdiff"
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then
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echo error: file postdiff.awk not found
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exit -1
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fi
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# check that files exist
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if ! test -f "$1"
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then
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@ -13,8 +34,8 @@ then
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fi
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# preprocess
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awk -f prediff.awk $1 > pwdiff.sh.tmp1
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awk -f prediff.awk $2 > pwdiff.sh.tmp2
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awk -f $prediff $1 > pwdiff.sh.tmp1
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awk -f $prediff $2 > pwdiff.sh.tmp2
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# uncomment to debug
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# cp pwdiff.sh.tmp1 pwdiff.sh.tmp6
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@ -26,6 +47,7 @@ offset2=0
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check1=1
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check2=1
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# check preprocessed files
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while test $check1 -gt 0 || test $check2 -gt 0
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do
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# look for next checkpoints
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@ -47,9 +69,9 @@ do
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head -$check1 pwdiff.sh.tmp1 > pwdiff.sh.tmp3
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head -$check2 pwdiff.sh.tmp2 > pwdiff.sh.tmp4
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# diff up to next checkpoint, then postprocess
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# diff up to next checkpoints, then postprocess
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diff pwdiff.sh.tmp3 pwdiff.sh.tmp4 \
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| awk -f postdiff.awk o1=$offset1 o2=$offset2 >> pwdiff.sh.tmp5
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| awk -f $postdiff o1=$offset1 o2=$offset2 >> pwdiff.sh.tmp5
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# discard processed part
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sed "1,${check1}d" pwdiff.sh.tmp1 > pwdiff.sh.tmp3
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@ -60,7 +82,7 @@ do
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offset2=`expr $offset2 + $check2 + $eof2 - 1`
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done
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# return success if there's no output, failure otherwise (just like diff)
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# return success if there's no output, failure otherwise (as diff does)
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rvalue=`wc pwdiff.sh.tmp5 | awk '{print ($1 == 0) ? 0 : 1}'`
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cat pwdiff.sh.tmp5
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rm -f pwdiff.sh.tmp[1-5]
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