QuantumChemDroid

Modern parallelized computational chemistry package

Description & Use:

QuantumChemDroid is a mobile app capable of performing the semiempirical calculations (due to contained ULYSSES code) as well as the single point ab-initio computations (powered by OCC code). All the contained binaries are optimized for maximum performance in the mobile devices. OCC is parallelized, the users can choose number of OpenMP or std. threads for running the job. The app is working completely offline, does not collect, transmit, or distribute any personally identifiable information of the app users.

IMPORTANT !!!

Although this app is composed of open-source codes and resources, licenses for some components require the users to cite the original references when publishing the results. Please check all the licensing information under the buttons 'License' and 'About the app'.

All the users of the QuantumChemDroid app comply by downloading, installing and using it with all the licensing conditions of the individual software components and take the responsibility for keeping them.

App source code: https://github.com/alanliska/QuantumChemDroid

Contact:

Compilation of the source code for Android as well as the Android app development was done by Alan Liška ([email protected]) and Veronika Růžičková ([email protected]), J. Heyrovský Institute of Physical Chemistry of the CAS, v.v.i., Dolejškova 3/2155, 182 23 Praha 8, Czech Republic.

Website: http://www.jh-inst.cas.cz/~liska/MobileChemistry.htm

List of used third-party software:

ACPDFVIEW, ANDROID SHELL, CATCH2, CLI11, CXXOPTS, EIGEN3, FMT, GAU2GRID, GEMMI, GRAPHVIEW, JSON, LBFGS++, LIBCINT, LIBECPINT, LIBXC, NANOFLANN, OCC, OPENBABEL, OPSIN, PHMAP, POCKETFFT, RAPIDJSON, SCNLIB, SPDLOG, SUBPROCESS, TINYPLY, ULYSSES, X11-BASIC, XSUM.

Info on licenses: please see the full-text licenses under the button Licenses.

ACKNOWLEDGEMENTS:

The authors appreciate the financial support from the GACR projects 18-12150S, 19-22806S, 21-23261S, 23-06465S, and internal (institutional) support RVO: 61388955.