IQmol version 3
This is IQmol, a molecular builder and visualization package written by Andrew Gilbert. IQmol is able to build molecules, set up and submit input for Q-Chem calculations, and analyse the output. Analyses include display of molecular surfaces (densites, molecular orbitals) and animations of frequencies and reaction pathways. A user guide can be found in the doc directory.
For an up-to-date list of features and pre-compiled binaries, please visit the website: http://iqmol.org
This is a rebase of the original code that migrates to CMake and updates several of the external libraries, including them as submodules in an attempt to ease the build process.
The source relies on submodules, so to checkout the code use the recursive flag:
git clone --recursive https://github.com/nutjunkie/IQmol3.git
To compile, make sure that you QT installation can be found by cmake. This means that the CMAKE_PREFIX_PATH environment variable should include the directory containing the Qt5Config.cmake file
export CMAKE_PREFIX_PATH=/directory/containing_Qt5Config.cmake
./configure
cd build
make
The workflow .github/workflows/release-linux-x86_64.yml builds a Linux x86_64
release artifact and publishes it to GitHub Releases.
- Tag push: push a tag matching
v*(e.g.v3.1.1) - Manual: run the workflow from the Actions tab and provide the
taginput