QTAIM in AppImage

Hello!

I believe this to be a bug with Avogadro… Actually am I the only person with Avogadro2 (1.97.0 AppImage) dumping the core after the QTAIM calculations, probably, in attempt to visualize their results?

Environment Information. Operating system and version:

Avogadro version: 1.97.0 (AppImage), Ubuntu 22.04

Expected Behavior

Eh… Expect to see results of the AIM analysis: CPs and Bond Paths, and some IAS of course.

Actual Behavior

Core dumped

Steps to Reproduce

Load any decent WFN file after any choice of the menu “QTAIM”.
See several calculation progress windows.
Wait for the progress bars to change.
Find the main window disappeared.
???

Is the QTAIM plugin finally dead or could it be revived?

Can you post a WFN that causes the problem? The files I have here are fine.

One of the simplest files tested. Core dumped again.
It is generated by ORCA 5.0.3 from MP2 / cc-pVTZ calculations and readily accepted by AIMAll 19.10.12.

Name  BH3-cpv3    Run Type  GeometryOpt    Method  MP2    Basis Set  Gauss 
GTO                   4 MOL ORBITALS    106 PRIMITIVES        4 NUCLEI
  B 1       (CENTRE  1)   0.00009672  0.00000002  0.00000006  CHARGE =  5.0
  H 2       (CENTRE  2)   2.24275563 -0.00000006 -0.00000002  CHARGE =  1.0
  H 3       (CENTRE  3)  -1.12142622  1.94218225 -0.00000002  CHARGE =  1.0
  H 4       (CENTRE  4)  -1.12142613 -1.94218222 -0.00000002  CHARGE =  1.0
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
CENTRE ASSIGNMENTS    1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  2  2  2  2  2
CENTRE ASSIGNMENTS    2  2  2  2  2  2  2  2  2  2  2  2  3  3  3  3  3  3  3  3
CENTRE ASSIGNMENTS    3  3  3  3  3  3  3  3  3  4  4  4  4  4  4  4  4  4  4  4
CENTRE ASSIGNMENTS    4  4  4  4  4  4
TYPE ASSIGNMENTS      1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  4  2
TYPE ASSIGNMENTS      3  4  2  3  4  2  3  4  2  3  4  2  3  5  6  7  8  9 10  5
TYPE ASSIGNMENTS      6  7  8  9 10 11 12 13 14 15 17 16 18 19 20  1  1  1  1  1
TYPE ASSIGNMENTS      4  2  3  4  2  3  5  6  7  8  9 10  1  1  1  1  1  4  2  3
TYPE ASSIGNMENTS      4  2  3  5  6  7  8  9 10  1  1  1  1  1  4  2  3  4  2  3
TYPE ASSIGNMENTS      5  6  7  8  9 10
EXPONENTS  5.4730000E+03 8.2090000E+02 1.8680000E+02 5.2830000E+01 1.7080000E+01
EXPONENTS  5.9990000E+00 2.2080000E+00 2.4150000E-01 5.4730000E+03 8.2090000E+02
EXPONENTS  1.8680000E+02 5.2830000E+01 1.7080000E+01 5.9990000E+00 2.2080000E+00
EXPONENTS  2.4150000E-01 5.8790000E-01 8.6100000E-02 1.2050000E+01 1.2050000E+01
EXPONENTS  1.2050000E+01 2.6130000E+00 2.6130000E+00 2.6130000E+00 7.4750000E-01
EXPONENTS  7.4750000E-01 7.4750000E-01 2.3850000E-01 2.3850000E-01 2.3850000E-01
EXPONENTS  7.6980000E-02 7.6980000E-02 7.6980000E-02 6.6100000E-01 6.6100000E-01
EXPONENTS  6.6100000E-01 6.6100000E-01 6.6100000E-01 6.6100000E-01 1.9900000E-01
EXPONENTS  1.9900000E-01 1.9900000E-01 1.9900000E-01 1.9900000E-01 1.9900000E-01
EXPONENTS  4.9000000E-01 4.9000000E-01 4.9000000E-01 4.9000000E-01 4.9000000E-01
EXPONENTS  4.9000000E-01 4.9000000E-01 4.9000000E-01 4.9000000E-01 4.9000000E-01
EXPONENTS  3.3870000E+01 5.0950000E+00 1.1590000E+00 3.2580000E-01 1.0270000E-01
EXPONENTS  1.4070000E+00 1.4070000E+00 1.4070000E+00 3.8800000E-01 3.8800000E-01
EXPONENTS  3.8800000E-01 1.0570000E+00 1.0570000E+00 1.0570000E+00 1.0570000E+00
EXPONENTS  1.0570000E+00 1.0570000E+00 3.3870000E+01 5.0950000E+00 1.1590000E+00
EXPONENTS  3.2580000E-01 1.0270000E-01 1.4070000E+00 1.4070000E+00 1.4070000E+00
EXPONENTS  3.8800000E-01 3.8800000E-01 3.8800000E-01 1.0570000E+00 1.0570000E+00
EXPONENTS  1.0570000E+00 1.0570000E+00 1.0570000E+00 1.0570000E+00 3.3870000E+01
EXPONENTS  5.0950000E+00 1.1590000E+00 3.2580000E-01 1.0270000E-01 1.4070000E+00
EXPONENTS  1.4070000E+00 1.4070000E+00 3.8800000E-01 3.8800000E-01 3.8800000E-01
EXPONENTS  1.0570000E+00 1.0570000E+00 1.0570000E+00 1.0570000E+00 1.0570000E+00
EXPONENTS  1.0570000E+00
MO  1                     OCC NO =   2.00000000 ORB. ENERGY =  -7.61061501 
  2.51696120E-01  4.69019238E-01  7.90427139E-01  1.17931080E+00  1.42847458E+00
  1.18859728E+00  4.41451209E-01 -2.34357164E-03 -2.84918921E-04 -5.32195992E-04
 -9.05800258E-04 -1.38532154E-03 -1.80169285E-03 -1.82372158E-03 -1.20082818E-03
  8.20832320E-04  1.88256847E-02  9.51879140E-04  4.09658548E-10 -1.76961733E-05
  0.00000000E+00  3.69206965E-10 -1.59487712E-05  0.00000000E+00  2.68068199E-10
 -1.15798421E-05  0.00000000E+00 -1.71447766E-10 -9.21495354E-04 -8.87392685E-10
  0.00000000E+00 -4.11650364E-05  0.00000000E+00  8.27417383E-05  6.50585290E-04
 -7.33327028E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00 -7.84663702E-05
  2.33954729E-04 -1.55488359E-04  0.00000000E+00  0.00000000E+00  0.00000000E+00
  2.47535795E-04  1.12068517E-10  0.00000000E+00 -1.13682030E-10  0.00000000E+00
 -9.98422293E-04  0.00000000E+00  2.55814908E-04 -2.22523522E-10  0.00000000E+00
 -1.20803522E-05 -2.17874126E-05 -3.21255272E-05  7.25459893E-04 -1.46383949E-04
  1.62365589E-10  2.20782971E-04 -1.05228297E-09  0.00000000E+00 -2.25305690E-04
  4.41087839E-10  2.44753689E-04  3.78449779E-06 -2.48538187E-04 -1.28271967E-10
  0.00000000E+00 -1.42309569E-10  7.32239965E-05  1.32062493E-04  1.94726069E-04
 -1.01350462E-03 -3.38190530E-04 -6.24648739E-10 -1.63752251E-05  2.15397884E-04
  0.00000000E+00 -4.01522796E-04  5.67759887E-04  1.24411416E-04 -8.89662675E-05
 -3.54451482E-05  2.51817461E-04 -2.51973979E-10  0.00000000E+00  7.32245918E-05
  1.32063567E-04  1.94727652E-04 -1.01350656E-03 -3.38190784E-04 -3.61087529E-09
 -1.63702518E-05 -2.15396605E-04  6.42734247E-10 -4.01524134E-04 -5.67761002E-04
  1.24411699E-04 -8.89665088E-05 -3.54451901E-05 -2.51817937E-04  0.00000000E+00
  1.44584800E-10
MO  2                     OCC NO =   2.00000000 ORB. ENERGY =  -0.70531573 
 -3.93475122E-03 -7.33215126E-03 -1.23567028E-02 -1.84360992E-02 -2.23312624E-02
 -1.85812741E-02 -6.90118182E-03  3.66369232E-05 -3.95682309E-02 -7.39089345E-02
 -1.25793379E-01 -1.92387092E-01 -2.50210826E-01 -2.53270075E-01 -1.66765501E-01
  1.13993422E-01  3.47893612E-02  1.51846254E-02 -9.24947668E-09  2.42163926E-05
 -3.37247356E-08 -8.33614050E-09  2.18251538E-05 -3.03945990E-08 -6.05257858E-09
  1.58464770E-05 -2.20684499E-08 -1.35705740E-08  4.95639156E-04 -1.60986184E-07
 -1.73810523E-09  3.88557464E-05 -7.76712445E-09  8.67489066E-03  8.38833722E-03
 -1.70632279E-02  5.72686272E-08 -3.07203023E-09 -4.68523437E-10  1.16283229E-03
  9.85816445E-04 -2.14864874E-03  1.35077922E-08  1.03115817E-08  1.23030984E-08
  3.30933872E-03 -9.64276996E-10 -2.08183290E-09  1.93793031E-08  7.76708401E-10
 -9.78781477E-03  5.46879030E-09 -1.40201396E-04 -1.64864721E-08  1.42648977E-09
  2.43539246E-02  4.39233060E-02  6.47648890E-02  3.79025492E-02  5.85888716E-03
  1.81389699E-08 -1.52827934E-02 -1.46059042E-07 -8.35285773E-09 -3.32420645E-04
  5.47396526E-08  1.90030678E-03 -7.04881261E-04 -1.19542552E-03  6.16459719E-08
 -5.47321827E-10 -1.02876284E-08  2.43167291E-02  4.38562224E-02  6.46659744E-02
  3.88007578E-02  6.01554753E-03 -7.91090978E-08  7.61311582E-03 -1.32365965E-02
  1.21934793E-08  4.33432997E-04 -6.97340658E-04 -7.31074827E-05  1.37411113E-03
 -1.30100365E-03 -2.46278491E-03 -2.79534233E-08 -7.35226250E-09  2.43168241E-02
  4.38563937E-02  6.46662269E-02  3.88003984E-02  6.01549406E-03 -4.81097887E-07
  7.61377259E-03  1.32367270E-02  1.01381608E-07  4.33160503E-04  6.97171652E-04
 -7.31033558E-05  1.37409384E-03 -1.30099048E-03  2.46265791E-03  6.51631445E-09
  1.43483007E-08
MO  3                     OCC NO =   2.00000000 ORB. ENERGY =  -0.49902967 
 -1.59432070E-08 -2.97091222E-08 -5.00680880E-08 -7.47011763E-08 -9.04839766E-08
 -7.52894102E-08 -2.79628784E-08  1.48449042E-10  1.99140480E-08  3.71971664E-08
  6.33097645E-08  9.68252986E-08  1.25927045E-07  1.27466715E-07  8.39303683E-08
 -5.73710378E-08  1.58011537E-07  6.51835189E-08 -4.66400547E-09  5.02474795E-04
  2.85621660E-01 -4.20345996E-09  4.52858106E-04  2.57418054E-01 -3.05198451E-09
  3.28804352E-04  1.86902200E-01 -1.54278574E-08  1.21759950E-04  6.94055784E-02
 -1.98294847E-09  7.63999982E-06  4.37168539E-03  3.72246894E-05 -3.72654300E-05
  4.07406210E-08 -4.24922273E-02  1.44652998E-09 -6.01075996E-09  5.39157309E-06
 -5.40369882E-06  1.21257381E-08 -6.24002436E-03  1.04144375E-08  2.31852125E-08
  8.05046429E-07  5.12867244E-04 -3.60959125E-10  4.94216813E-04  3.46719410E-09
  1.11723816E-06 -2.38431672E-09 -3.53237744E-06 -2.03281855E-03  4.14137957E-09
  7.42985746E-05  1.34000539E-04  1.97583717E-04  1.30458842E-04  3.50417768E-05
  2.18918912E-08 -3.41511399E-05  7.63405955E-03 -9.61156640E-09 -5.23062472E-06
  4.16640659E-03  1.96182718E-06 -2.74262559E-06  7.80798408E-07 -8.26011788E-03
  3.01683990E-09 -1.80423663E-08  3.65077485E-02  6.58432278E-02  9.70858010E-02
  6.39276393E-02  1.71810596E-02  1.28150088E-07  1.16422544E-02 -1.25171412E-02
 -3.05383711E-08  3.04667523E-03 -1.10928545E-03  1.06207452E-03 -1.43727975E-03
  3.75205226E-04 -3.91611949E-03  1.93585667E-08 -7.04830909E-09 -3.65818384E-02
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  2.17365485E-08
MO  4                     OCC NO =   2.00000000 ORB. ENERGY =  -0.49901625 
  1.62107328E-05  3.02076392E-05  5.09082269E-05  7.59546567E-05  9.20022913E-05
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 -3.51415750E-03  3.30593372E-03  2.08223782E-04 -2.48714299E-03  1.10193576E-09
  2.28330126E-09
END DATA
 THE SCF ENERGY =    -26.513493167366 THE VIRIAL(-V/T)=   2.00023177

Okay, I can reproduce the crash. This weekend’s pretty busy but I’ll see if I can get to it.

Thanks!

Thank you for the reply!
Now waiting for a new AppImage, in the same time I will also try to make the program from Git sources together with the QTAIM plugin, if it is possible.

It won’t be any different building from source. The crash is reproducible on my Mac from source.

I’ll let you know when there’s a fix.

Okay, there are a clearly a bunch of bugs in the QTAIM extension.

Here’s a fix that at least prevents the crash - there should be a link to the AppImage posted as a comment in ~1-2 hours once it builds on GitHub:

There’s a bunch of other really weird bits - the “fix” just stops the commands from requesting the QTAIM rendering. (The request was causing the crash … the rendering is fine.)

But … if you click the QTAIM checkbox in the rendering list, it displays properly … it just doesn’t show the check. Gotta fix that one too.

In the meantime, at least QTAIM should work and not crash and I’ll work more when I have a bit more time in a few days.

Now that minimal QTAIM analysis in Avogadro2 is rendered successfully.
Thank you very much!

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