source: tests/Python/testsuite.at@ e21d55

AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since e21d55 was 075357, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

TEST: Adding Python test on ForceAnnealing using an Ising model with and without bondgraph.

  • We are not done yet with implementing optimization using the bond graph. The 2-body Ising test on using bond graph reveals that we have a problem when bonds need to shrink. In case of the test the updates from either side cancel each other and there is no progress. For the 5-body Ising test convergence is not monotone, probably also because of the need to proper deal with shrinking bonds.
  • TESTS: As Python ForceAnnealing test use numpy to compute damping_factor we have added a check for numpy presence and skip tests otherwise.
  • TESTFIX: Marked Python tests on ForceAnnealing using the bond graph as XFAIL because of this.
  • Property mode set to 100644
File size: 1.9 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
18# Process with autom4te to create an -*- Autotest -*- test suite.
19#
20# see regression/... subdirs wherein for each of the cases and each check (enumerated) is a pre and post dir.
21# In pre initial files are placed, in post results can be found to be checked by diff in this testsuite.
22
23AT_INIT([Molecuilder Python module])
24AT_TESTED(diff grep egrep fgrep units)
25
26# makes functions in CheckCommand.sh available within the tests
27# This is not yet working due to a bug in autotest (AC_CHECK cannot be used inside diversion)
28#m4_divert_push([PREPARE_TESTS])
29#m4_include([CheckCommand.sh])
30#m4_divert_pop([PREPARE_TESTS])
31
32# Use colored output with new-enough Autotest.
33m4_ifdef([AT_COLOR_TESTS], [AT_COLOR_TESTS])
34
35# CommandHelp
36m4_include([CommandHelp/testsuite-python-commandhelp.at])
37
38# options.dat complete
39m4_include([AllActions/testsuite-python-options_dat.at])
40
41# AllActions
42m4_include([AllActions/testsuite-python-allactions.at])
43
44# ReturnValueActions
45m4_include([ReturnValueActions/testsuite-python-returnvalueactions.at])
46
47# BoxMaker
48m4_include([BoxMaker/testsuite-python-boxmaker.at])
49
50# Force Annealing
51m4_include([ForceAnnealing/testsuite-python-forceannealing-ising.at])
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