Chronus Quantum =============== The Chronus Quantum (ChronusQ) Software Package [v. Beta] is a high-performance computational chemistry software package with a strong emphasis on explicitly time-dependent and post-SCF quantum mechanical methods. * [Changelog](CHANGELOG.md) * [Documentation](../../wikis/home) * [Installation](#installation) Installation ------------ ### Docker Quickstart ChronusQ is now available as a Docker image so you can quickly and easily test it on your system! To do so, install [Docker desktop](https://www.docker.com/get-started) and pull the latest ChronusQ image: ``` docker pull uwligroup/chronusq ``` You can then run it on an input file by invoking `docker run`: ``` docker run -v ${PWD}:/home/chronusq uwligroup/chronusq ``` For more details about using the Docker image, see the [getting ChronusQ](../../wikis/getting-chronusq#docker-image) and [running ChronusQ](../../wikis/running-chronusq#docker-image) wiki pages. ### Prerequisites for compilation - C++14 compiler - C compiler (for LibXC) - Fortran compiler (for LibXC) - [CMake](http://cmake.org) build system (Version 3.11+). - [HDF5](https://support.hdfgroup.org/HDF5/) - [Eigen3](http://eigen.tuxfamily.org) ### Quick compilation If you have all the prerequisites above, all you need to do is: ``` git clone https://urania.chem.washington.edu/chronusq/chronusq_public.git mkdir chronusq_public/build && cd chronusq_public/build cmake .. cmake --build . ``` To install, you then run ``` cmake --build . --target install ``` For more details on installation requirements, and running ChronusQ, see the [getting ChronusQ](../../wikis/getting-chronusq#compilation-from-source) and [running ChronusQ](../../wikis/Running-ChronusQ#compiled-from-source) wiki pages. Citing ChronusQ --------------- The following WIREs paper and software citation should be cited in publications using the ChronusQ package located in [CITE.txt](CITE.txt). Found a bug or want a new feature? ---------------------------------- Please submit a bug report or feature request on the [issues](https://urania.chem.washington.edu/chronusq/chronusq_public/-/issues) page. General Inquiries ----------------- - Contact xsli at uw dot edu