From git at ins.uni-bonn.de  Wed May 13 23:07:40 2015
From: git at ins.uni-bonn.de (git at ins.uni-bonn.de)
Date: Wed, 13 May 2015 23:07:40 +0200 (CEST)
Subject: [Molecuilder-devel] [SCM] branch MolecuilderGuiTestSuite created.
	v1.4.10-27-g0142f85
Message-ID: <20150513210740.390AF5FD6E@saturn.ins.uni-bonn.de>

This is an automated email from the git hooks/post-receive script. It was
generated because a ref change was pushed to the repository containing
the project "".

The branch, MolecuilderGuiTestSuite has been created
        at  0142f851d6a501dd30409718b5f7f3289064586d (commit)

- Log -----------------------------------------------------------------
commit 0142f851d6a501dd30409718b5f7f3289064586d
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 13 22:24:48 2015 +0200

    Added GuiCheck "AddAtoms".

commit dadfc2736f073c2cf40480b03f0d4795f9c2208a
Author: Frederik Heber <heber at 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 cc796287601af4eadd66fddaaaa7126ad060caa0
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 13 20:20:52 2015 +0200

    Command-line arguments are passed to QApplication inside QtUIFactory.

commit 8ea41d1d2614f7b65303812884abed59891384fb
Author: Frederik Heber <heber at 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 f0cf79849c9d80e77e36a5b95dbd51578f8b1ab3
Author: Frederik Heber <heber at 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 at 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 at 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 at 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 at 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 at 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 at ins.uni-bonn.de>
Date:   Thu May 29 20:15:26 2014 +0200

    Added unit tests for SphericalPointDistribution.

commit e895f78dbdbe38b130210c4366e7fed23c4fe47a
Author: Frederik Heber <heber at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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.

-----------------------------------------------------------------------


hooks/post-receive
-- 



From git at ins.uni-bonn.de  Sun May 17 13:05:14 2015
From: git at ins.uni-bonn.de (git at ins.uni-bonn.de)
Date: Sun, 17 May 2015 13:05:14 +0200 (CEST)
Subject: [Molecuilder-devel] [SCM] branch MolecuilderGuiTestSuite deleted.
	v1.4.10-27-g0142f85
Message-ID: <20150517110514.E9F865FD6E@saturn.ins.uni-bonn.de>

This is an automated email from the git hooks/post-receive script. It was
generated because a ref change was pushed to the repository containing
the project "".

The branch, MolecuilderGuiTestSuite has been deleted
       was  0142f851d6a501dd30409718b5f7f3289064586d

- Log -----------------------------------------------------------------
0142f851d6a501dd30409718b5f7f3289064586d Added GuiCheck "AddAtoms".
-----------------------------------------------------------------------


hooks/post-receive
-- 



From git at ins.uni-bonn.de  Sun May 17 13:05:24 2015
From: git at ins.uni-bonn.de (git at ins.uni-bonn.de)
Date: Sun, 17 May 2015 13:05:24 +0200 (CEST)
Subject: [Molecuilder-devel] [SCM] branch MolecuilderGuiTestSuite created.
	v1.4.10-41-ge67b26d
Message-ID: <20150517110524.5E2245FD6E@saturn.ins.uni-bonn.de>

This is an automated email from the git hooks/post-receive script. It was
generated because a ref change was pushed to the repository containing
the project "".

The branch, MolecuilderGuiTestSuite has been created
        at  e67b26d9321f460da28ba298696ea5e9997dbadd (commit)

- Log -----------------------------------------------------------------
commit e67b26d9321f460da28ba298696ea5e9997dbadd
Author: Frederik Heber <heber at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at ins.uni-bonn.de>
Date:   Wed May 13 22:24:48 2015 +0200

    Added GuiCheck "AddAtoms".

commit a09f5aa4ca16a5184a1a64fe8504c5576e3af9e4
Author: Frederik Heber <heber at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at ins.uni-bonn.de>
Date:   Thu May 29 20:15:26 2014 +0200

    Added unit tests for SphericalPointDistribution.

commit e895f78dbdbe38b130210c4366e7fed23c4fe47a
Author: Frederik Heber <heber at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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.

-----------------------------------------------------------------------


hooks/post-receive
-- 



From git at ins.uni-bonn.de  Mon May 18 01:00:12 2015
From: git at ins.uni-bonn.de (git at ins.uni-bonn.de)
Date: Mon, 18 May 2015 01:00:12 +0200 (CEST)
Subject: [Molecuilder-devel] [SCM] branch MolecuilderGuiTestSuite deleted.
	v1.4.10-41-ge67b26d
Message-ID: <20150517230013.0B87D5FD6E@saturn.ins.uni-bonn.de>

This is an automated email from the git hooks/post-receive script. It was
generated because a ref change was pushed to the repository containing
the project "".

The branch, MolecuilderGuiTestSuite has been deleted
       was  e67b26d9321f460da28ba298696ea5e9997dbadd

- Log -----------------------------------------------------------------
e67b26d9321f460da28ba298696ea5e9997dbadd tempcommit: Excluding testsuite.at and Makefile.am modifications in createGuiChecks. Merge with
-----------------------------------------------------------------------


hooks/post-receive
-- 



From git at ins.uni-bonn.de  Mon May 18 01:00:22 2015
From: git at ins.uni-bonn.de (git at ins.uni-bonn.de)
Date: Mon, 18 May 2015 01:00:22 +0200 (CEST)
Subject: [Molecuilder-devel] [SCM] branch MolecuilderGuiTestSuite created.
	v1.4.10-39-g80b555f
Message-ID: <20150517230022.826DE5FD6E@saturn.ins.uni-bonn.de>

This is an automated email from the git hooks/post-receive script. It was
generated because a ref change was pushed to the repository containing
the project "".

The branch, MolecuilderGuiTestSuite has been created
        at  80b555f2762e4c07533b77c414b36bce168fb47e (commit)

- Log -----------------------------------------------------------------
commit 80b555f2762e4c07533b77c414b36bce168fb47e
Author: Frederik Heber <heber at 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 c9fef24982e7e05c4f4b6444d0f20ef211936f03
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sun May 17 15:50:53 2015 +0200

    Replaced Query.. class and query..() function declarations in Dialog.. by boost preprocessor magic.
    
    - this removes a lot of copy&paste code.

commit 1d297b737fd450fc9ce02966dbf20385a9975719
Author: Frederik Heber <heber at 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 1a19cbd03341a0260953a3dd145bfa535cb63e88
Author: Frederik Heber <heber at 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.
    - FIX: toCLIString used functions toPythonString if possible.

commit e6f5d13231ef3b0693eb671880488a3515a8208f
Author: Frederik Heber <heber at 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 757e619284a27d532b1b9f1ec83dccab0c89da81
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Fri May 15 10:03:03 2015 +0200

    Added script file to generate guichecks testsuite from regression tests.

commit 911f82ab18c501e1f9151c93792a77c5953e769b
Author: Frederik Heber <heber at 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 83f4c55b05b699762436efee76df292f4ce6813a
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 13 22:24:48 2015 +0200

    Added GuiCheck "AddAtoms".

commit 255b3dd02746d2ed63ed4e773c943f72bfae2fcc
Author: Frederik Heber <heber at 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 341a4ab7727a06ab853a7f4abdb7ab4605b80c4a
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 13 20:20:52 2015 +0200

    Command-line arguments are passed to QApplication inside QtUIFactory.

commit 9e859c19297caa27af15119364739184569abe77
Author: Frederik Heber <heber at 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 3a4be0dfdbe8f8c566c8fc42b0e9a6c0a2bf76b6
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sun May 17 09:02:25 2015 +0200

    FIX: Removed specific queries for RandomNumberDistribution_Parameters.
    
    - also removed RandomNumberDistribution_ParametersType from TypeEnumContainer.

commit 2cf12ab228eeb33e76449aa2ee8e2b1d344cca65
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sun May 17 09:33:08 2015 +0200

    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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at ins.uni-bonn.de>
Date:   Thu May 29 20:15:26 2014 +0200

    Added unit tests for SphericalPointDistribution.

commit e895f78dbdbe38b130210c4366e7fed23c4fe47a
Author: Frederik Heber <heber at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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 at 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.

-----------------------------------------------------------------------


hooks/post-receive
-- 



From git at ins.uni-bonn.de  Sat May 23 23:58:31 2015
From: git at ins.uni-bonn.de (git at ins.uni-bonn.de)
Date: Sat, 23 May 2015 23:58:31 +0200 (CEST)
Subject: [Molecuilder-devel] [SCM] branch DebianPackaging created.
	v1.4.10-73-g391923a
Message-ID: <20150523215831.19D5E5FD6E@saturn.ins.uni-bonn.de>

This is an automated email from the git hooks/post-receive script. It was
generated because a ref change was pushed to the repository containing
the project "".

The branch, DebianPackaging has been created
        at  391923ab6c70fce7fc420886301c9b8a1bc0be4d (commit)

- Log -----------------------------------------------------------------
commit 391923ab6c70fce7fc420886301c9b8a1bc0be4d
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sat May 23 21:04:44 2015 +0200

    Added script for creating debian package.

commit 24fcd78d341029266bd5f4b46b4a4ab5c2c2ff9a
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sat May 23 11:26:47 2015 +0200

    Added debian/.. files for debian packaging.
    
    - added all dependencies (without JobMarket, QtGui, QWT, or vmg).

commit d3973c60b7192a8574be94bb9e6a7ab7c9312f43
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sat May 23 20:32:37 2015 +0200

    FIX: bash_completion was accidentally removed by clean target.
    
    - also Python/boxmaker was not contained in EXTRA_DIST.

commit 984dc8b16b3ffb3e87c4c6a4947c84321771f075
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sat May 23 20:32:01 2015 +0200

    DOCU: Described workaround for missing pyconfig.h.

commit ff8b451ef1bac854932f1dfb2f405a37cecb2c6d
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sat May 23 16:23:14 2015 +0200

    FIX: AllPotentialHealder.hpp not excluded from CodeCheck config_h.
    
    - this only causes an error when not doing an out-of-source bild (which
      debuild does and that's why it came up).

commit 9ae0efcc83c4d1210debe2172c0c02d3e213c017
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Fri May 22 23:14:50 2015 +0200

    QtMoleculeItem now uses moleculeId_t instead molecule*.

commit 8382df968502806eb6c61502c1be4fdd2b7d14cc
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Fri May 22 22:18:58 2015 +0200

    Changed hoverChanged() from mol* to moleculeId_t.
    
    - also changed signatures for atom.

commit 6c67992de3e984db28a78310cd2de095102d95b6
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 23:06:19 2015 +0200

    tempcommit: regression test maxiter, grep was wrong. Merge with ...

commit 93c2b7a091036201ebb6d0abc7b09633768c4453
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 22:56:56 2015 +0200

    FIX: World does not to heed updates from internal MoleculeListClass.
    
    - there is not even an World::update() nor ::recieveNotifications().

commit de8bd76963bd40c0c20d7ace5c335fa40c907890
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 22:56:40 2015 +0200

    Fixed ObserverLog message in GLWorldView.

commit b6936a533fd2409fd9fd349b7e9d74df6c4502a8
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 21:25:21 2015 +0200

    tempcommit: Merge with 76f50540

commit 6cb4919bd3771a9bae21d92ef1452f3f3395c685
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 21:02:57 2015 +0200

    tempcommit: createGuiChecks refreshes TESTSCRIPTS variable in Makefile.am.

commit dc984aa919e1cda66a23e3fe30e524c16eca8023
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 21:02:45 2015 +0200

    tempcommit: Merge with ffcce10e70

commit 12c5aa359a91b1fb76135d41398901c40916566a
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 21:02:13 2015 +0200

    tempcommit: Modified all scripts to call molecuilderguitest. Merge with ...

commit ffcce10e70aa0fb143d466aa9a461d5db6a09c83
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 20:58:20 2015 +0200

    FIX: parser-parameters in regression tests basis and maxiter contained white spaces.

commit 4b1e0af0dbe2c4b854d4310557826c839bd898d8
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 20:57:49 2015 +0200

    FIX: GLWorldScene::changeAtomId() reinserted with oldid instead of newid.
    
    - also fixed assertion message in GLMoleculeObject_molecule::atomInserted().

commit e2afd36f264edd243bc4f9a217c2724ba16593a8
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 20:15:17 2015 +0200

    tempcommit: Removed guicheck's Makefile.in again. Merge with ...

commit 28c0b20a98eb22f6d7ce2395a8e6a00f57721822
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 20:10:49 2015 +0200

    tempcommit: Renamed molecuildergui -> molecuilderguitest.
    
    - also added "--test-single" to molecuildergui call.

commit 10082714bdae5d6b38dbb3e9e87d96d57e18670d
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 20:08:35 2015 +0200

    tempcommit: Forgot to add guicheck's moleculder..in to Makefile.am. Merge with ...

commit a38f29ba04abb349e9026e88cd6cd5bb07f58818
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 20:05:31 2015 +0200

    FIX: QtMoleculeListView::moleculeSelected() did not check for presence of molitem.

commit c64b132c1eb7b7fc6c4b653a0a80abac28e0f033
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 20:04:49 2015 +0200

    GLWorldScene::atomInserted() also adds NULL object to ..inSceneMap.

commit 76f50540022c3b42aa944b3bb070a67e959b72a5
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 19:37:52 2015 +0200

    GLWorldScene::moleculeInserted() gets moleculeId_t as param.
    
    - we must not use pointers to instances outside the Qt world as parameters.
    - we add NULL into MoleculesInSceneMap for moleculeRemoved to remove the entry.

commit a9bd0484f2d75db5ff716a35ddf191221cfa9119
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Wed May 20 19:26:12 2015 +0200

    tempcommit: exit code is set at end of main() not by QApplication::exit(). Merge with fdc9163a

commit 2cc6dd8c84b848f354f78cbf195c6e8ccb27db1e
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Tue May 19 07:29:30 2015 +0200

    tempcommit: regression test set-parameters-mpqc had too many white spaces.

commit fdc9163a968c83b1fcd11b1decb68e1a1ffe050c
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Tue May 19 07:28:36 2015 +0200

    Gui is returning error code of 5 (in test mode) if (last) action failed.
    
    - this allows to take over return code checks in testsuite.

commit 7d1b9cb3b4a862eea4bed34d9e2a85c57a360f31
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Mon May 18 19:25:51 2015 +0200

    tempcommit: GuiChecks updated and several files excluded.
    
    - options-no-elements.db and options-empty-configs works with faulty arguments.
      This cannot be replicated with molecuildergui.
    - all load- and store-sessions removed due to (then) multiply occurrences of
      said action (we need store-session to create the script for molecuildergui).
    - dry-run will not cause errors, hence error code of script creation call must
      always be 0.

commit c83704790cd63baa4cbf062d5713e656a72fe316
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sun May 17 19:49:55 2015 +0200

    FIX: regression test Save Bonds used direct molid of 0.
    
    - this might break things in guichecks, using last molid "-1" rather.

commit ab329a3a40e30ece93315c822657608ab37bae42
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sun May 17 14:30:06 2015 +0200

    FIX: print on CommandHelp("help") not required in python regression test.
    
    - also fixed double disclaimer.

commit 5466c027b94e0250fdd2b45327250fe32571acca
Author: Frederik Heber <heber at 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 4381f2915ea08cdf2cebb64cbda7dfe24ad9f722
Merge: 0e215c4 19dfdf7
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Tue May 19 10:36:40 2015 +0200

    Merge branch 'GUI_niceties' into Candidate_v1.4.11

commit 0e215c4b11e0d5bf05ea02a0d21751df53df7164
Author: Frederik Heber <heber at 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 df465515851aceb1eaaee1ccf579c7fc9497fa3e
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sun May 17 15:50:53 2015 +0200

    Replaced Query.. class and query..() function declarations in Dialog.. by boost preprocessor magic.
    
    - this removes a lot of copy&paste code.

commit c57e955b7fe9d9590fa5a00d73cda68a161a70aa
Author: Frederik Heber <heber at 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 9e79aceda2881e5c92afd7a73369cc7e7f0a43ee
Author: Frederik Heber <heber at 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.
    - FIX: toCLIString used functions toPythonString if possible.

commit 882f7c73301d81c9d7e7104661a94432a7724bf0
Author: Frederik Heber <heber at 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 58798be154020b7ca815a9af55d86bea35036861
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Fri May 15 10:03:03 2015 +0200

    Added script file to generate guichecks testsuite from regression tests.

commit abb9b3569975869402de407eb187cda8073f196c
Author: Frederik Heber <heber at 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 19dfdf7a57ea6922cc8f70fc0fcfc9892599fb26
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Fri Oct 17 15:41:21 2014 +0200

    Increased timer interval in QtStatusBar to 4secs.

commit 503a7fd9b90c9c871ec1e80dea6741c91ba86625
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sun Feb 8 13:05:08 2015 +0100

    FIX: QtMoleculeList hiccup'ed on update-molecules for two water molecules.
    
    - the problem is that readdItems() adds the group item that is later gonna be
      removed anyway and hence causes a segfault in the next update. This is fixed.

commit 5dcb3c5962bb64ba0c108d3eb380e55e5dea7dc6
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sun Feb 8 12:59:48 2015 +0100

    QtInfoBox shows Atom's position components separately and molecule's center.
    
    - single vector is hardly readible because infobox is very slim.
    - increased minimum height of QtInfoBox a bit to have all values showing.

commit b8463f9359f589186af2a8ff5c8cd1b7e2510ed9
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sun Feb 8 12:19:55 2015 +0100

    FIX: RotateAroundSelf converted rotation angle to rad in params.
    
    - this caused wrong angles written in StoreSession (in radian and not in degree
      as expected). This fixes ticket #251.

-----------------------------------------------------------------------


hooks/post-receive
--