Changeset 4538c0 for tests/GuiChecks/Molecules
- Timestamp:
- Dec 26, 2025, 9:40:14 PM (6 weeks ago)
- Branches:
- Candidate_v1.7.1, stable
- Children:
- f0234e
- Parents:
- 47ebb2
- git-author:
- Frederik Heber <frederik.heber@…> (11/25/25 07:35:50)
- git-committer:
- Frederik Heber <frederik.heber@…> (12/26/25 21:40:14)
- Location:
- tests/GuiChecks/Molecules
- Files:
-
- 8 edited
-
ForceAnnealing/testsuite-molecules-force-annealing.at (modified) (1 diff)
-
Remove/testsuite-molecules-remove.at (modified) (3 diffs)
-
SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) (1 diff)
-
SaveBonds/testsuite-molecules-save-bonds.at (modified) (1 diff)
-
SaveEnergies/testsuite-molecules-save-energies.at (modified) (2 diffs)
-
SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) (1 diff)
-
StretchBond/testsuite-molecules-stretch-bond-cyclic_bond.at (modified) (3 diffs)
-
StretchBond/testsuite-molecules-stretch-bond.at (modified) (3 diffs)
Legend:
- Unmodified
- Added
- Removed
-
tests/GuiChecks/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at
r47ebb2 r4538c0 25 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0) 26 26 AT_CHECK([chmod u+w $file], 0) 27 AT_CHECK([../../molecuilder --dry-run -i $file - I --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])27 AT_CHECK([../../molecuilder --dry-run -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr]) 28 28 AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore]) 29 29 AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr]) -
tests/GuiChecks/Molecules/Remove/testsuite-molecules-remove.at
r47ebb2 r4538c0 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Remove/pre/water_box.pdb $file], 0) 25 25 AT_CHECK([chmod u+w $file], 0) 26 AT_CHECK([../../molecuilder --dry-run -i $file - I --select-molecule-by-id 0 2 --remove-molecule --no-dry-run --store-session session-molecules-remove.py --session-type python], 0, [ignore], [ignore])26 AT_CHECK([../../molecuilder --dry-run -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 2 --remove-molecule --no-dry-run --store-session session-molecules-remove.py --session-type python], 0, [ignore], [ignore]) 27 27 AT_CHECK([grep -v "Command.*DryRun" session-molecules-remove.py >session-molecules-remove_new.py], 0, [ignore], [ignore]) 28 28 AT_CHECK([../../molecuilderguitest session-molecules-remove_new.py], 0, [ignore], [ignore]) … … 38 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Remove/pre/water_box.pdb $file], 0) 39 39 AT_CHECK([chmod u+w $file], 0) 40 AT_CHECK([../../molecuilder --dry-run -i $file - I --select-molecule-by-id 0 2 --remove-molecule --undo --no-dry-run --store-session session-molecules-remove.py --session-type python], 0, [ignore], [ignore])40 AT_CHECK([../../molecuilder --dry-run -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 2 --remove-molecule --undo --no-dry-run --store-session session-molecules-remove.py --session-type python], 0, [ignore], [ignore]) 41 41 AT_CHECK([grep -v "Command.*DryRun" session-molecules-remove.py >session-molecules-remove_new.py], 0, [ignore], [ignore]) 42 42 AT_CHECK([../../molecuilderguitest session-molecules-remove_new.py], 0, [ignore], [ignore]) … … 52 52 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Remove/pre/water_box.pdb $file], 0) 53 53 AT_CHECK([chmod u+w $file], 0) 54 AT_CHECK([../../molecuilder --dry-run -i $file - I --select-molecule-by-id 0 2 --remove-molecule --undo --redo --no-dry-run --store-session session-molecules-remove.py --session-type python], 0, [ignore], [ignore])54 AT_CHECK([../../molecuilder --dry-run -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 2 --remove-molecule --undo --redo --no-dry-run --store-session session-molecules-remove.py --session-type python], 0, [ignore], [ignore]) 55 55 AT_CHECK([grep -v "Command.*DryRun" session-molecules-remove.py >session-molecules-remove_new.py], 0, [ignore], [ignore]) 56 56 AT_CHECK([../../molecuilderguitest session-molecules-remove_new.py], 0, [ignore], [ignore]) -
tests/GuiChecks/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at
r47ebb2 r4538c0 23 23 file=test.conf 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/SaveAdjacency/pre/test.conf $file], 0) 25 AT_CHECK([../../molecuilder --dry-run -i $file -v 1 --select-all-atoms -- create-adjacency --select-molecule-by-id 0 -J test.adj --no-dry-run --store-session session-molecules-save-adjacency.py --session-type python], 0, [stdout], [stderr])25 AT_CHECK([../../molecuilder --dry-run -i $file -v 1 --select-all-atoms --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --create-adjacency --select-molecule-by-id 0 -J test.adj --no-dry-run --store-session session-molecules-save-adjacency.py --session-type python], 0, [stdout], [stderr]) 26 26 AT_CHECK([grep -v "Command.*DryRun" session-molecules-save-adjacency.py >session-molecules-save-adjacency_new.py], 0, [ignore], [ignore]) 27 27 AT_CHECK([../../molecuilderguitest session-molecules-save-adjacency_new.py], 0, [stdout], [stderr]) -
tests/GuiChecks/Molecules/SaveBonds/testsuite-molecules-save-bonds.at
r47ebb2 r4538c0 23 23 file=test.conf 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/SaveBonds/pre/test.conf $file], 0) 25 AT_CHECK([../../molecuilder --dry-run -i $file -v 1 --select-all-atoms -- create-adjacency --select-molecule-by-id 0 -j test.dbond --no-dry-run --store-session session-molecules-save-bonds.py --session-type python], 0, [stdout], [stderr])25 AT_CHECK([../../molecuilder --dry-run -i $file -v 1 --select-all-atoms --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --create-adjacency --select-molecule-by-id 0 -j test.dbond --no-dry-run --store-session session-molecules-save-bonds.py --session-type python], 0, [stdout], [stderr]) 26 26 AT_CHECK([grep -v "Command.*DryRun" session-molecules-save-bonds.py >session-molecules-save-bonds_new.py], 0, [ignore], [ignore]) 27 27 AT_CHECK([../../molecuilderguitest session-molecules-save-bonds_new.py], 0, [stdout], [stderr]) -
tests/GuiChecks/Molecules/SaveEnergies/testsuite-molecules-save-energies.at
r47ebb2 r4538c0 2 2 # MoleCuilder - creates and alters molecular systems 3 3 # Copyright (C) 2008-2012 University of Bonn 4 # Copyright (C) 2019 Frederik Heber 4 5 # 5 6 # This program is free software: you can redistribute it and/or modify … … 16 17 # along with this program. If not, see <http://www.gnu.org/licenses/>. 17 18 # 18 ### Storing temperature19 ### Storing energies 19 20 20 AT_SETUP([Molecules - Storing temperature])21 AT_SETUP([Molecules - Storing energies]) 21 22 AT_KEYWORDS([molecules save-energies]) 22 23 -
tests/GuiChecks/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at
r47ebb2 r4538c0 23 23 file=test.xyz 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/SaveSelectedMolecules/pre/test.xyz $file], 0) 25 AT_CHECK([../../molecuilder --dry-run -i $file - I --select-molecule-by-order 1 -s testsave.xyz --no-dry-run --store-session session-molecules-save-selected-molecules.py --session-type python], 0, [stdout], [stderr])25 AT_CHECK([../../molecuilder --dry-run -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-order 1 -s testsave.xyz --no-dry-run --store-session session-molecules-save-selected-molecules.py --session-type python], 0, [stdout], [stderr]) 26 26 AT_CHECK([grep -v "Command.*DryRun" session-molecules-save-selected-molecules.py >session-molecules-save-selected-molecules_new.py], 0, [ignore], [ignore]) 27 27 AT_CHECK([../../molecuilderguitest session-molecules-save-selected-molecules_new.py], 0, [stdout], [stderr]) -
tests/GuiChecks/Molecules/StretchBond/testsuite-molecules-stretch-bond-cyclic_bond.at
r47ebb2 r4538c0 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/StretchBond/pre/$file $file], 0) 25 25 AT_CHECK([chmod +w $file], 0) 26 AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-id 2 3 -- stretch-bond 2. --no-dry-run --store-session session-molecules-stretch-bond-cyclic_bond.py --session-type python], 0, [stdout], [stderr])26 AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-id 2 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --stretch-bond 2. --no-dry-run --store-session session-molecules-stretch-bond-cyclic_bond.py --session-type python], 0, [stdout], [stderr]) 27 27 AT_CHECK([grep -v "Command.*DryRun" session-molecules-stretch-bond-cyclic_bond.py >session-molecules-stretch-bond-cyclic_bond_new.py], 0, [ignore], [ignore]) 28 28 AT_CHECK([../../molecuilderguitest session-molecules-stretch-bond-cyclic_bond_new.py], 0, [stdout], [stderr]) … … 37 37 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/StretchBond/pre/$file $file], 0) 38 38 AT_CHECK([chmod +w $file], 0) 39 AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-id 2 3 -- stretch-bond 2. --undo --no-dry-run --store-session session-molecules-stretch-bond-cyclic_bond.py --session-type python], 0, [stdout], [stderr])39 AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-id 2 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --stretch-bond 2. --undo --no-dry-run --store-session session-molecules-stretch-bond-cyclic_bond.py --session-type python], 0, [stdout], [stderr]) 40 40 AT_CHECK([grep -v "Command.*DryRun" session-molecules-stretch-bond-cyclic_bond.py >session-molecules-stretch-bond-cyclic_bond_new.py], 0, [ignore], [ignore]) 41 41 AT_CHECK([../../molecuilderguitest session-molecules-stretch-bond-cyclic_bond_new.py], 0, [stdout], [stderr]) … … 50 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/StretchBond/pre/$file $file], 0) 51 51 AT_CHECK([chmod +w $file], 0) 52 AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-id 2 3 -- stretch-bond 2. --undo --redo --no-dry-run --store-session session-molecules-stretch-bond-cyclic_bond.py --session-type python], 0, [stdout], [stderr])52 AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-id 2 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --stretch-bond 2. --undo --redo --no-dry-run --store-session session-molecules-stretch-bond-cyclic_bond.py --session-type python], 0, [stdout], [stderr]) 53 53 AT_CHECK([grep -v "Command.*DryRun" session-molecules-stretch-bond-cyclic_bond.py >session-molecules-stretch-bond-cyclic_bond_new.py], 0, [ignore], [ignore]) 54 54 AT_CHECK([../../molecuilderguitest session-molecules-stretch-bond-cyclic_bond_new.py], 0, [stdout], [stderr]) -
tests/GuiChecks/Molecules/StretchBond/testsuite-molecules-stretch-bond.at
r47ebb2 r4538c0 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/StretchBond/pre/$file $file], 0) 25 25 AT_CHECK([chmod +w $file], 0) 26 AT_CHECK([../../molecuilder --dry-run -i $file - I --select-atom-by-element 6 --stretch-bond 2. --no-dry-run --store-session session-molecules-stretch-bond.py --session-type python], 0, [stdout], [stderr])26 AT_CHECK([../../molecuilder --dry-run -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-atom-by-element 6 --stretch-bond 2. --no-dry-run --store-session session-molecules-stretch-bond.py --session-type python], 0, [stdout], [stderr]) 27 27 AT_CHECK([grep -v "Command.*DryRun" session-molecules-stretch-bond.py >session-molecules-stretch-bond_new.py], 0, [ignore], [ignore]) 28 28 AT_CHECK([../../molecuilderguitest session-molecules-stretch-bond_new.py], 0, [stdout], [stderr]) … … 37 37 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/StretchBond/pre/$file $file], 0) 38 38 AT_CHECK([chmod +w $file], 0) 39 AT_CHECK([../../molecuilder --dry-run -i $file - I --select-atom-by-element 6 --stretch-bond 2. --undo --no-dry-run --store-session session-molecules-stretch-bond.py --session-type python], 0, [stdout], [stderr])39 AT_CHECK([../../molecuilder --dry-run -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-atom-by-element 6 --stretch-bond 2. --undo --no-dry-run --store-session session-molecules-stretch-bond.py --session-type python], 0, [stdout], [stderr]) 40 40 AT_CHECK([grep -v "Command.*DryRun" session-molecules-stretch-bond.py >session-molecules-stretch-bond_new.py], 0, [ignore], [ignore]) 41 41 AT_CHECK([../../molecuilderguitest session-molecules-stretch-bond_new.py], 0, [stdout], [stderr]) … … 50 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/StretchBond/pre/$file $file], 0) 51 51 AT_CHECK([chmod +w $file], 0) 52 AT_CHECK([../../molecuilder --dry-run -i $file - I --select-atom-by-element 6 --stretch-bond 2. --undo --redo --no-dry-run --store-session session-molecules-stretch-bond.py --session-type python], 0, [stdout], [stderr])52 AT_CHECK([../../molecuilder --dry-run -i $file --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-atom-by-element 6 --stretch-bond 2. --undo --redo --no-dry-run --store-session session-molecules-stretch-bond.py --session-type python], 0, [stdout], [stderr]) 53 53 AT_CHECK([grep -v "Command.*DryRun" session-molecules-stretch-bond.py >session-molecules-stretch-bond_new.py], 0, [ignore], [ignore]) 54 54 AT_CHECK([../../molecuilderguitest session-molecules-stretch-bond_new.py], 0, [stdout], [stderr])
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