Changeset e9f307


Ignore:
Timestamp:
Sep 13, 2025, 2:44:01 PM (6 weeks ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.0, stable
Children:
bd4732
Parents:
9259c3
git-author:
Frederik Heber <frederik.heber@…> (09/13/25 10:26:02)
git-committer:
Frederik Heber <frederik.heber@…> (09/13/25 14:44:01)
Message:

MPQC_OPEN: fix validation testsuite after output muting.

  • our muting of the mpqc_open output broke the validation test cases as they diff against the output.
  • added "vv" as command-line option for mpqc to enforce output printing.
  • FIX: Since perl 5.30 matching an unescaped "{" is deprecated.
Location:
ThirdParty/mpqc_open/src/bin/mpqc
Files:
13 edited

Legend:

Unmodified
Added
Removed

  • ThirdParty/mpqc_open/src/bin/mpqc/mpqc.cc

    r9259c3 re9f307  
    234234  options.enroll("L", GetLongOpt::NoValue, "print the license", 0);
    235235  options.enroll("k", GetLongOpt::NoValue, "print key/value assignments", 0);
     236  options.enroll("vv", GetLongOpt::NoValue, "print the output", 0);
    236237  options.enroll("i", GetLongOpt::NoValue, "convert simple to OO input", 0);
    237238  options.enroll("d", GetLongOpt::NoValue, "debug", 0);
    … …  
    11991200  // Based on verbose flag in InitValues, out ExEnv::set_out to nullstream (see out0()) to mute info
    12001201  ofstream nullofstream;
    1201   if (_initvalues.verbose == 0) {
     1202  if (( _initvalues.output == 0 ) && ( _initvalues.options.retrieve("vv") == 0 )) {
    12021203    // only change out0 when oldstream is unset, yet
    12031204    if (oldstream == NULL) {

  • ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-hfch2opt.at

    r9259c3 re9f307  
    2323# calculate
    2424AT_CHECK([cp -f ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/hfch2opt.qci .], 0, [ignore], [ignore])
    25 AT_CHECK([../../molecuilder_mpqc ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/hfch2opt.in > hfch2opt.out], 0, [ignore], [ignore])
     25AT_CHECK([../../molecuilder_mpqc -vv ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/hfch2opt.in > hfch2opt.out], 0, [ignore], [ignore])
    2626
    2727# compare

  • ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-hfh2ofreq.at

    r9259c3 re9f307  
    2323# calculate
    2424AT_CHECK([cp -f ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/hfh2ofreq.qci .], 0, [ignore], [ignore])
    25 AT_CHECK([../../molecuilder_mpqc ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/hfh2ofreq.in > hfh2ofreq.out], 0, [ignore], [ignore])
     25AT_CHECK([../../molecuilder_mpqc -vv ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/hfh2ofreq.in > hfh2ofreq.out], 0, [ignore], [ignore])
    2626
    2727# compare

  • ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-hfh2oopt.at

    r9259c3 re9f307  
    2323# calculate
    2424AT_CHECK([cp -f ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/hfh2oopt.qci .], 0, [ignore], [ignore])
    25 AT_CHECK([../../molecuilder_mpqc ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/hfh2oopt.in > hfh2oopt.out], 0, [ignore], [ignore])
     25AT_CHECK([../../molecuilder_mpqc -vv ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/hfh2oopt.in > hfh2oopt.out], 0, [ignore], [ignore])
    2626
    2727# compare

  • ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-ksh2o.at

    r9259c3 re9f307  
    2323# calculate
    2424AT_CHECK([cp -f ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/ksh2o.qci .], 0, [ignore], [ignore])
    25 AT_CHECK([../../molecuilder_mpqc ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/ksh2o.in > ksh2o.out], 0, [ignore], [ignore])
     25AT_CHECK([../../molecuilder_mpqc -vv ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/ksh2o.in > ksh2o.out], 0, [ignore], [ignore])
    2626
    2727# compare

  • ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-ksh2oco.at

    r9259c3 re9f307  
    2323# calculate
    2424AT_CHECK([cp -f ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/ksh2oco.qci .], 0, [ignore], [ignore])
    25 AT_CHECK([../../molecuilder_mpqc ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/ksh2oco.in > ksh2oco.out], 0, [ignore], [ignore])
     25AT_CHECK([../../molecuilder_mpqc -vv ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/ksh2oco.in > ksh2oco.out], 0, [ignore], [ignore])
    2626
    2727# compare

  • ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-mp2h2o.at

    r9259c3 re9f307  
    2323# calculate
    2424AT_CHECK([cp -f ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/mp2h2o.qci .], 0, [ignore], [ignore])
    25 AT_CHECK([../../molecuilder_mpqc ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/mp2h2o.in > mp2h2o.out], 0, [ignore], [ignore])
     25AT_CHECK([../../molecuilder_mpqc -vv ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/mp2h2o.in > mp2h2o.out], 0, [ignore], [ignore])
    2626
    2727# compare

  • ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-rhfch2opt.at

    r9259c3 re9f307  
    2323# calculate
    2424AT_CHECK([cp -f ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/rhfch2opt.qci .], 0, [ignore], [ignore])
    25 AT_CHECK([../../molecuilder_mpqc ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/rhfch2opt.in > rhfch2opt.out], 0, [ignore], [ignore])
     25AT_CHECK([../../molecuilder_mpqc -vv ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/rhfch2opt.in > rhfch2opt.out], 0, [ignore], [ignore])
    2626
    2727# compare

  • ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-rksch2.at

    r9259c3 re9f307  
    2323# calculate
    2424AT_CHECK([cp -f ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/rksch2.qci .], 0, [ignore], [ignore])
    25 AT_CHECK([../../molecuilder_mpqc ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/rksch2.in > rksch2.out], 0, [ignore], [ignore])
     25AT_CHECK([../../molecuilder_mpqc -vv ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/rksch2.in > rksch2.out], 0, [ignore], [ignore])
    2626
    2727# compare

  • ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-uhfch2opt.at

    r9259c3 re9f307  
    2323# calculate
    2424AT_CHECK([cp -f ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/uhfch2opt.qci .], 0, [ignore], [ignore])
    25 AT_CHECK([../../molecuilder_mpqc ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/uhfch2opt.in > uhfch2opt.out], 0, [ignore], [ignore])
     25AT_CHECK([../../molecuilder_mpqc -vv ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/uhfch2opt.in > uhfch2opt.out], 0, [ignore], [ignore])
    2626
    2727# compare

  • ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-uksch2.at

    r9259c3 re9f307  
    2323# calculate
    2424AT_CHECK([cp -f ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/uksch2.qci .], 0, [ignore], [ignore])
    25 AT_CHECK([../../molecuilder_mpqc ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/uksch2.in > uksch2.out], 0, [ignore], [ignore])
     25AT_CHECK([../../molecuilder_mpqc -vv ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/uksch2.in > uksch2.out], 0, [ignore], [ignore])
    2626
    2727# compare

  • ThirdParty/mpqc_open/src/bin/mpqc/validate/INPUTINPUTS/testsuite-inputinputs-zapt2ch2.at

    r9259c3 re9f307  
    2323# calculate
    2424AT_CHECK([cp -f ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/zapt2ch2.qci .], 0, [ignore], [ignore])
    25 AT_CHECK([../../molecuilder_mpqc ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/zapt2ch2.in > zapt2ch2.out], 0, [ignore], [ignore])
     25AT_CHECK([../../molecuilder_mpqc -vv ${abs_top_srcdir}/src/bin/mpqc/validate/INPUTINPUTS/zapt2ch2.in > zapt2ch2.out], 0, [ignore], [ignore])
    2626
    2727# compare

  • ThirdParty/mpqc_open/src/bin/mpqc/validate/checkout.pl

    r9259c3 re9f307  
    4444
    4545# for AIX, which isn't processing the {,} in the argument
    46     if ($file1 =~ /(.*){(.*),(.*)}(.*)/) {
     46    if ($file1 =~ /(.*)\{(.*),(.*)\}(.*)/) {
    4747        $file1 = "$1$2$4";
    4848        $file2 = "$1$3$4";
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