Changeset d9c229

Timestamp:

Nov 7, 2017, 7:35:34 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued_betteresults

Children:

1ea892

Parents:

e237c8c

git-author:

Frederik Heber <frederik.heber@…> (06/21/17 16:07:08)

git-committer:

Frederik Heber <frederik.heber@…> (11/07/17 07:35:34)

Message:

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.
• TESTFIX: Marked Python tests on ForceAnnealing using the bond graph as XFAIL because of this.

Location:

tests/Python

Files:

• ForceAnnealing/post/five_carbon_test_bondgraph.data (added)
• ForceAnnealing/post/five_carbon_test_no-bondgraph.data (added)
• ForceAnnealing/post/two_carbon_test_bondgraph.data (added)
• ForceAnnealing/post/two_carbon_test_no-bondgraph.data (added)
• ForceAnnealing/pre/ising_model_chain.py (added)
• ForceAnnealing/testsuite-python-forceannealing-ising.at (added)
• Makefile.am (modified) (1 diff)
• testsuite.at (modified) (2 diffs)

tests/Python/Makefile.am

@@ -25 +25 @@
         $(srcdir)/BoxMaker/testsuite-python-boxmaker.at \
         $(srcdir)/CommandHelp/testsuite-python-commandhelp.at \
+        $(srcdir)/ForceAnnealing/testsuite-python-forceannealing-ising.at \
         $(srcdir)/ReturnValueActions/testsuite-python-returnvalueactions.at
 

tests/Python/testsuite.at

@@ -1 @@
-#
-#    MoleCuilder - creates and alters molecular systems
-#    Copyright (C) 2008-2012 University of Bonn
-#
-#    This program is free software: you can redistribute it and/or modify
-#    it under the terms of the GNU General Public License as published by
-#    the Free Software Foundation, either version 3 of the License, or
-#    (at your option) any later version.
-#
-#    This program is distributed in the hope that it will be useful,
-#    but WITHOUT ANY WARRANTY; without even the implied warranty of
-#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-#    GNU General Public License for more details.
-#
-#    You should have received a copy of the GNU General Public License
-#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
-#
 #
 #    MoleCuilder - creates and alters molecular systems
@@ -64 +47 @@
 # BoxMaker
 m4_include([BoxMaker/testsuite-python-boxmaker.at])
+
+# Force Annealing
+m4_include([ForceAnnealing/testsuite-python-forceannealing-ising.at])