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https://github.com/OpenChemistry/avogadroapp

@vitor_hideyoshi @a.kudelin Dear Community, thanks a lot for maintaining this package. It seems that since last update something broke: when one wants to optimize geometry with force field there is this error. Steps to reproduce:

1. Launch avogadro2

2. Click on "Draw tool"

3. In the left panel menu, "Element", select "Carbon (6)", and draw a CH4 molecule.

4. Click on "Extensions" > "Open Babel" > "Configure Force Field"
Select "UFF" Force field, "Conjugate Gradient", "Simple" technique,
Select "Energy convergence to 10 ^-4 units" and
"Step limit to 2000 steps"

5. Click "Ok".

6. Click on "Extensions" > "Open Babel" > "Optimize Geometry"

A window prompts with this error: "Error interpreting Open Babel output."

I have the latest extra/openbabel 3.1.1-4 installed and updated.

Any other operations that depend on openbabel do work, for instance:

i) Click on "Molecule" and saving as cif or mopin, or

ii) Click on View" > "Color Atoms" > "By Partial Charge" > Select OK in the prompt window and generating the color charges.

Without git I get the following error:

  CMake Error at /usr/share/cmake/Modules/ExternalProject.cmake:2540 (message):
  error: could not find git for clone of i18n

git should be removed from the makedepends.

@a.kudelin I hadn't! I had 1.94 installed, eventhough 1.95 was already in the Arch repo. I learned that there is a delay to get these packages also into the Manjaro repo. Now I got avogadrolibs 1.95 and avogadroapp builds successfully! Thanks or your help!

@hiwigiwi @hmcezar
Do you have avogadrolibs updated?

same problem for me as described by @hmcezar

@a.kudelin well, I just cloned the content of https://aur.archlinux.org/avogadroapp.git into a clean directory and tried to make the package, first at my own environment and then in a clean chroot. The files were downloaded from the source at the PKGBUILD (from github) and I got a "avogadroapp-1.95.1.tar.gz" in the directory. Still not sure why it's not working.

@hmcezar, could you please ensure you compile 1.95.1?

@a.kudelin just tried and got the same error.

[ 43%] Building CXX object avogadro/CMakeFiles/avogadro.dir/avogadro.cpp.o
Already on 'master'
Your branch is up to date with 'origin/master'.
[ 47%] Performing update step for 'i18n'
[ 52%] Building CXX object avogadro/CMakeFiles/avogadro.dir/backgroundfileformat.cpp.o
[ 56%] Building CXX object avogadro/CMakeFiles/avogadro.dir/mainwindow.cpp.o
/build/avogadroapp/src/avogadroapp-1.95.1/avogadro/mainwindow.cpp:34:10: fatal error: avogadro/qtgui/layermodel.h: No such file or directory
   34 | #include <avogadro/qtgui/layermodel.h>
      |          ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~
compilation terminated.
make[2]: *** [avogadro/CMakeFiles/avogadro.dir/build.make:163: avogadro/CMakeFiles/avogadro.dir/mainwindow.cpp.o] Error 1
make[2]: *** Waiting for unfinished jobs....
HEAD is now at 408feaa Apply automatic translations
[ 60%] No patch step for 'i18n'
[ 65%] No configure step for 'i18n'
[ 69%] No build step for 'i18n'
[ 73%] No install step for 'i18n'
[ 78%] Completed 'i18n'
[ 78%] Built target i18n
make[1]: *** [CMakeFiles/Makefile2:118: avogadro/CMakeFiles/avogadro.dir/all] Error 2
make: *** [Makefile:156: all] Error 2
==> ERROR: A failure occurred in build().
    Aborting...