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at e67b26d9321f460da28ba298696ea5e9997dbadd (commit)
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commit e67b26d9321f460da28ba298696ea5e9997dbadd
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun May 17 10:58:56 2015 +0200
tempcommit: Excluding testsuite.at and Makefile.am modifications in createGuiChecks. Merge with
commit 24ba9d399a30a6f1089ff4f8c708e9ce962954a3
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun May 17 10:58:43 2015 +0200
tempcommit: Fixes to GuiChecks makefile.am. Merge with ...
commit 2f78dedab99635deb633805d1e2dd7828a9b28ce
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun May 17 10:04:04 2015 +0200
FIX: Regression test set-parameters-mpqc undo compared against wrong file.
- functionality is actually working and removed XFAIL_IF.
commit d421e99bd1d52763e0e51102806b2cc5078709ac
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun May 17 09:34:31 2015 +0200
Added "--testsingle" switch for line-by-line execution.
- QTUIFactory checks for additional "single" and activates then a special
mode which uses the newly split executePythonScript.
commit c24a03429680d72807b8563f2cc26a701b258bda
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun May 17 09:02:25 2015 +0200
tempcommit: Removed specific queries for RandomNumberDistribution_Parameters.
- also removed RandomNumberDistribution_ParametersType from TypeEnumContainer.
commit 72048c1f62521e65ca103e27bfdc9edf51834217
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun May 17 06:24:19 2015 +0200
Replaced all std::string by ParameterPair where used as ("key = value;") tuples.
- this fixes an issue with vectors of key-value-pairs converted into a single
string for use in a python command.
commit 1b76bd4e0d0d417f9550df3c3c9ac34e92fbe0ac
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun May 17 06:22:43 2015 +0200
Added ParameterPair (i.e. "key = value;") to allow other string output.
- this will solve the problem of vectors of key-value-pairs not properly
converted into a single string because of missing semicolon.
commit 671a0d7a1dadd57836e3b954891008b14d08c229
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Fri May 15 10:22:40 2015 +0200
Added all new guichecks regression tests generated from createGuiChecks.sh script.
commit 3d3806b3fe80492889e36b078ac020563ddaf65a
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Fri May 15 10:03:03 2015 +0200
Added script file to generate guichecks testsuite from regression tests.
commit f57477d40ace4ac4c42ede5e5f1e4fbc4d33549f
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Fri May 15 09:12:44 2015 +0200
Added DryRun and NoDryRun actions.
- actions (un)set a flag inside ActionQueue to which only those permitted by an
advocate pattern have access.
- added testsuite tests for both dry-run, no-dry-run, and storing sessions.
- explained use of action in userguide.
commit 5bbdc51b776ea0a055cf89c5f37a32199f4cd987
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Wed May 13 22:24:48 2015 +0200
Added GuiCheck "AddAtoms".
commit a09f5aa4ca16a5184a1a64fe8504c5576e3af9e4
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Wed May 13 21:49:52 2015 +0200
Added testsuite "GuiChecks" with extra target guicheck.
- this allows starting the testsuite on the graphical interface.
- checks for working testlauncher inside molecuildergui with single and
multiple scripts.
commit 7162d64647012c6f149ebfc471badf9c128417b9
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Wed May 13 20:20:52 2015 +0200
Command-line arguments are passed to QApplication inside QtUIFactory.
commit 31094f82215bdfcd128eb4dd949e06b3042072f8
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Wed May 13 20:17:55 2015 +0200
Added "--test"-mode to UI switch in builder_init.
- this will allow to launch molecuildergui with a set of scripts to execute.
commit 8cd7dee9ee71edac12983065a29236d80365374b
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun May 17 09:33:08 2015 +0200
MOVEME: Split executePythonScript into file and string script option.
- as python script is internally a string anyway, this allows more freedom in
creating or internally modifying python scripts.
commit 06993ecb24e553d7fd2081b4d733f40e007e7c65
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun May 17 09:32:01 2015 +0200
FIX: double inclusion protection used already used name.
- PythonScripting instead of PythonScripting_impl.
commit 645f55e87502d3647d80248b8a8bcc981c2aa934
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun May 17 08:44:58 2015 +0200
FIX: VerboseAction would store invalid undostate (just success).
- this is due to switch between whether verbosity actually changes or not.
However, we always have to return a full undostate (or just success if no
undo can be performed) when undo/redo is implemented.
commit 22ac22aca3c37906d62a9c98e92163e0784a003b
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun May 17 06:25:29 2015 +0200
FIX: Fastparsing regression test contained one broken line.
- this occurred in 2700983e.
commit f0cf79849c9d80e77e36a5b95dbd51578f8b1ab3
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Wed May 13 22:06:44 2015 +0200
FIX: Setting window title in QtMainWindow.
commit b9b49e727d9d3d89c559b4370e78e73dd898f45d
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Fri Feb 6 14:22:15 2015 +0100
createMoleculeMesh now checks that minradius is at least the minimum bond length in the molecule.
commit 88afc98ce3204073139972574abd21cf592b7f3a
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Thu Jan 29 01:25:11 2015 +0100
Enhanced add-bonds and remove-bonds to multiply selected pairs of atoms.
- renamed add/remove-bond -> add/remove-bond(s) to emphasize this.
- added regression test on three selected atoms.
- modified userguide entry for both actions.
commit 2fcef36f8dcba275ab6b2280c2ac65fea1f5322a
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Tue Jan 27 22:28:27 2015 +0100
Added SaturateAction that uses SphericalPointDistribution.
- added saturate-atoms to userguide.
- added regression test fpr saturate-atoms.
commit 0241c59e7f10c73f87336715af0aadac2b2d4db1
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Wed Jun 4 13:23:31 2014 +0200
Trimmed down SphericalPointDistribution to what is needed at the moment.
commit f54930fdd572cf1e5e916da920bdad10f75cd695
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Fri May 30 15:31:15 2014 +0200
Moved all code from header of SphericalPointDistribution into cpp module.
commit 041b77534fcad37539d2dc51316181ca20789d92
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Thu May 29 20:15:26 2014 +0200
Added unit tests for SphericalPointDistribution.
commit e895f78dbdbe38b130210c4366e7fed23c4fe47a
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Thu May 29 13:29:03 2014 +0200
Added matchSphericalPointDistributions() to SphericalPointDistribution.
- so far we do nothing.
commit f47efd4ebdb376bfe1356fa44faf9dfb3aadcee1
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun Jan 25 12:07:22 2015 +0100
FIX: Bond cylinders were wrongly scaled and too long with degree larger than one.
- we have to first translate, then rotate, then scale. The last two were
interchanged before. This is fixed.
commit 605b920d2069e10cd6251ac3594f694e3a77a4aa
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Tue Jan 27 16:33:42 2015 +0100
TESTFIX: Output for target "extracheck" in logs is not helpful if just the log is sent back.
- now the resulting energy is stated in the log as well.
commit 6a62766a98501b3d23237fd55ecf9e408d515b6e
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Mon Jan 26 21:26:48 2015 +0100
FIX: MPQCData::DoValenceOnly was wrongly initialized.
commit 52dfccf25b899535cbc0c015b9e1f78b9091a02f
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun Jan 25 22:19:53 2015 +0100
FIX: QDebugStream is now protected against multiple writes to log window.
- writes bracketed with bool.
- we had multiple, seemingly random segfaults in QDebugStream when inserting
new text.
commit b569b869983a53f9cfd8504c35519a4e5d5816ae
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun Jan 25 18:37:49 2015 +0100
FIX: MPQCCommandFragmentController failed to add jobs due to false return value type.
- bool is now an unsigned int.
- kudos to Ralph Thesen und Sambasiva Rao Chinnamsetty for stumbling over the
bug.
commit ca09be78bbfa6e8031a56eeddb3ea077f2898239
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun Jan 25 16:51:25 2015 +0100
FIX: FragmentationAutomationAction checks FragmentControllers' exitflags.
- this way we can tell when the connection to the server fails and we need to
interrupt the Action and return failure.
commit c17aa82e3ef91ee1d287c21853069780b7d77509
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun Jan 25 16:50:27 2015 +0100
FIX: ActionSequence now checks whether an Action in the sequence fails.
- otherwise if we are to repeat the sequence for 200 steps and one of the
Actions fails on the first step, we still go through all of the
remaining steps.
commit 0763cebcd4404462360473dcb6a67eb7d3459907
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun Jan 25 14:31:53 2015 +0100
Added BondGraph::checkBondDegree, FragmentationAction only resets degrees when incorrect.
- this fixes the bug where the molecular dynamics actions would flip the double
bonds in an aromatic ring during the simulation steps because the bond
degrees are reset even though the bond graph is present and should be
re-used.
commit cd5aa0e9ee7d7b9d60b2e207fefdcbdff931dba3
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun Jan 25 14:30:48 2015 +0100
Added correct-bonddegree to MolDyn and StructOpt Actions.
- this is not really necessary as FragmentationAction will correct bond degrees
but it is nonetheless cleaner this way.
commit 329cf3be784f771a68fd139004a418721050fa4c
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun Jan 25 13:57:10 2015 +0100
FIX: All MakroActions now have prototype_actions and copy from that.
- this fixes the segfault when calling a MakroAction such as MolecularDynamics
and unchecking output-every-step, causing the OutputAction to be removed
from the sequence, and when re-performing Action with again unchecked option,
the action cannot be removed any longer.
- prototype_actions is prepared in ActionRegistry on program start and all
cloned MakroActions copy their specific actions set and MakroAction accesses
it via a ref in callAll().
commit c1d8370d3b839d18339477ec374e2e99aa98c3b7
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Tue Feb 10 13:18:33 2015 +0100
FIX: [push/pop][Atom/Molecule]Selection would store ptrs instead of ids.
- this is potentially risky as popping a selection may occur at a later stage
where the ptrs has been deallocated. Hence, we now store only ids and these
get reselected on popping.
- also fixed some faulty message with respect to associated Actions.
commit c2661740e680214aedbfd198a49ab05ae0eedc43
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun Jan 25 13:37:44 2015 +0100
Undoing atom/molecule removal will also recreate bonds.
- TESTFIX: Molecule/Remove Undo had wrong check file (bonds were still missing)
commit e23fecd7d546524c9be983551b4b3a1efbdea050
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Sun Jan 25 13:34:57 2015 +0100
Renamed Bond::Contains to Bond::ContainsNr() and added ::ContainsId().
- I just stumbled over this, trying to recreate bonds from removed atoms and
Contains looks for the Nr not the Id ...
commit 91730001a1c217b3fd68de844f85cfef323e7c5c
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Tue Feb 10 10:23:51 2015 +0100
FIX: UndoRedoHelpers' AddBondsFromBondInfo would add bonds doubly.
- also, if adding goes wrong, added bonds are now removed again.
commit b56114adf8691cb8640747de16866a6c1d22f7da
Author: Frederik Heber <heber(a)ins.uni-bonn.de>
Date: Fri Jan 23 20:43:55 2015 +0100
FIX: Action..::outputAsPython now accesses parameters via getUnvalidated().
- added Value::getUnvalidated() and Parameter::getUnvalidated() for access at store-session.
- this fixes a bug when OutputAsAction had been used whose filename would no
longer be valid as the file now exists. This would cause an assertion and the
whole OutputAsAction would fail.
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