Changeset 9259c3 for ThirdParty/mpqc_open/src/lib/validate

Timestamp:

Sep 13, 2025, 2:44:01 PM (6 weeks ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

e9f307

Parents:

9f1c84

git-author:

Frederik Heber <frederik.heber@…> (09/13/25 09:31:33)

git-committer:

Frederik Heber <frederik.heber@…> (09/13/25 14:44:01)

Message:

MPQC_OPEN: Fixes unit tests.

• several unit tests programs actually need arguments. Those have been copnverted to autotest test cases.
• half of these new test cases are expected to fail because modules cannot be properly loaded.

Location:

ThirdParty/mpqc_open/src/lib/validate

Files:

• Makefile.am (added)
• chemistry/molecule/Makefile.am (added)
• chemistry/molecule/moltest.cc (moved) (moved from ThirdParty/mpqc_open/src/lib/chemistry/molecule/moltest.cc )
• chemistry/molecule/moltest.in (moved) (moved from ThirdParty/mpqc_open/src/lib/chemistry/molecule/moltest.in )
• chemistry/molecule/symmetrize.cc (moved) (moved from ThirdParty/mpqc_open/src/lib/chemistry/molecule/symmetrize.cc )
• chemistry/molecule/testsuite-symmetrize.at (added)
• chemistry/qc/mbpt/Makefile.am (added)
• chemistry/qc/mbpt/mbpttest.cc (moved) (moved from ThirdParty/mpqc_open/src/lib/chemistry/qc/mbpt/mbpttest.cc )
• chemistry/qc/mbpt/mbpttest.in (moved) (moved from ThirdParty/mpqc_open/src/lib/chemistry/qc/mbpt/mbpttest.in )
• chemistry/qc/mbpt/testsuite-mbpttest.at (added)
• chemistry/qc/psi/Makefile.am (added)
• chemistry/qc/psi/psi.in (moved) (moved from ThirdParty/mpqc_open/src/lib/chemistry/qc/psi/psi.in )
• chemistry/qc/psi/psitest.cc (moved) (moved from ThirdParty/mpqc_open/src/lib/chemistry/qc/psi/psitest.cc )
• chemistry/qc/psi/testsuite-psitest.at (added)
• chemistry/solvent/Makefile.am (added)
• chemistry/solvent/bemtest.cc (moved) (moved from ThirdParty/mpqc_open/src/lib/chemistry/solvent/bemtest.cc )
• chemistry/solvent/bemtest.in (moved) (moved from ThirdParty/mpqc_open/src/lib/chemistry/solvent/bemtest.in )
• chemistry/solvent/testsuite-bemtest.at (added)
• math/isosurf/Makefile.am (added)
• math/isosurf/isotest.cc (moved) (moved from ThirdParty/mpqc_open/src/lib/math/isosurf/isotest.cc )
• math/isosurf/isotest.in (moved) (moved from ThirdParty/mpqc_open/src/lib/math/isosurf/isotest.in )
• math/isosurf/testsuite-isotest.at (added)
• math/optimize/Makefile.am (added)
• math/optimize/kvopt.cc (moved) (moved from ThirdParty/mpqc_open/src/lib/math/optimize/kvopt.cc )
• math/optimize/opttest.cc (moved) (moved from ThirdParty/mpqc_open/src/lib/math/optimize/opttest.cc )
• math/optimize/opttest.in (moved) (moved from ThirdParty/mpqc_open/src/lib/math/optimize/opttest.in )
• math/optimize/scextest.cc (moved) (moved from ThirdParty/mpqc_open/src/lib/math/optimize/scextest.cc )
• math/optimize/scextest.in (moved) (moved from ThirdParty/mpqc_open/src/lib/math/optimize/scextest.in )
• math/optimize/testsuite-kvopt.at (added)
• math/optimize/testsuite-scextest-optimize.at (added)
• testsuite.at (added)
• util/options/Makefile.am (added)
• util/options/README.cc (moved) (moved from ThirdParty/mpqc_open/src/lib/util/options/README.cc ) (2 diffs)
• util/options/testsuite-sample.at (added)

ThirdParty/mpqc_open/src/lib/validate/util/options/README.cc

@@ -66 +66 @@
 
 // GetLongOpt::enroll adds option specifications to its internal
-// database. The first argument is the option sting. The second
+// database. The first argument is the option string. The second
 // is an enum saying if the option is a flag (GetLongOpt::NoValue),
 // if it requires a mandatory value (GetLongOpt::MandatoryValue) or
@@ -84 +84 @@
 // order they are enrolled.
 
-   if ( option.parse(getenv("A_OUT"), "A_OUT") < 1 )
+   if ( (getenv("A_OUT") == NULL) || (option.parse(getenv("A_OUT"), "A_OUT") < 1) )
       return -1;