source: tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at@ c012a1

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2017 Frederik Heber
#
#    This program is free software: you can redistribute it and/or modify
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#    GNU General Public License for more details.
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#    You should have received a copy of the GNU General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
# Force Annealing with Ising model

AT_SETUP([Python externalization - Force Annealing without bondgraph on 2-body Ising model])
AT_KEYWORDS([python force-annealing ising])

# we use forces from a simple Ising model with 2 "carbon" atoms in a row along the x axis

file=two_carbon_test.data
AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 3 2 "0"], 0, [stdout], [ignore])
AT_CHECK([grep "Largest remaining force components.*e-05" stdout], 0, [ignore], [ignore])
AT_CHECK([diff $file ${abs_top_srcdir}/tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data], 0, [ignore], [ignore])

AT_CLEANUP

AT_SETUP([Python externalization - Force Annealing without bondgraph on 5-body Ising model])
AT_KEYWORDS([python force-annealing ising])

# we use forces from a simple Ising model with 5 "carbon" atoms in a row along the x axis

file=five_carbon_test.data
AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 15 5 "0"], 0, [stdout], [ignore])
AT_CHECK([grep "Largest remaining force components.*e-05" stdout], 0, [ignore], [ignore])
AT_CHECK([diff $file ${abs_top_srcdir}/tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data], 0, [ignore], [ignore])

AT_CLEANUP

AT_SETUP([Python externalization - Force Annealing with bondgraph on 2-body Ising model])
AT_KEYWORDS([python force-annealing ising bondgraph])
AT_SKIP_IF([../../run ${abs_top_srcdir}/tests/Python/numpy_check.py])

# we use forces from a simple Ising model with 2 "carbon" atoms in a row along the x axis

file=two_carbon_test.data
AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 3 2 "1"], 0, [stdout], [ignore])
AT_CHECK([grep "Largest remaining force components.*e-05" stdout], 0, [ignore], [ignore])
AT_CHECK([diff $file ${abs_top_srcdir}/tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data], 0, [ignore], [ignore])

AT_CLEANUP

AT_SETUP([Python externalization - Force Annealing with bondgraph on 5-body Ising model])
AT_KEYWORDS([python force-annealing ising bondgraph])
AT_SKIP_IF([../../run ${abs_top_srcdir}/tests/Python/numpy_check.py])

# we use forces from a simple Ising model with 5 "carbon" atoms in a row along the x axis

file=five_carbon_test.data
AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 30 5 "1"], 0, [stdout], [ignore])
AT_CHECK([grep "Largest remaining force components.*0.00" stdout], 0, [ignore], [ignore])
AT_CHECK([diff $file ${abs_top_srcdir}/tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data], 0, [ignore], [ignore])

AT_CLEANUP