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AutoCompChem

AutoCompChem (or ACC) is a collection of tools used to automatize computational chemistry tasks.

Installation

  1. Create a suitable environment with conda

    conda env create -f https://raw.githubusercontent.com/denoptim-project/AutoCompChem/main/environment.yml
    

    and then activate it with

    conda activate acc_devel
    

    Alternatively, if you do not want to use conda, you can install Maven and JAVA (version 11 or higher) by yourself. Your environment should allow to run the following commands without errors.

    mvn -version
    javac -version
    
  2. Download the latest release from the releases page and unzip/untar-gz the resulting archive.

  3. move inside the resulting folder. The pathname of this folder is here represented by <your_path_to_ACC>. Remember to replace <your_path_to_ACC> with the appropriate pathname in any following command.

    cd <your_path_to_ACC>
    
  4. Build the project and run all tests.

    ./test/run_tests.sh
    
  5. If the above command terminates successfully, you are done. AutoCompChem is ready to be used.

Usage

To launch any functionality of the tool you execute the following command, where <your_path_to_ACC> and <version> have to be replaced with the appropriate strings that depend on your file system and on the version of AutoCompChem that you have installed:

java -jar <your_path_to_ACC>/target/autocompchem-<version>-jar-with-dependencies.jar

Executing the above command will print the usage instructions. In particular, use the '-h' option to get help.

Acknowledgments

The Research Council of Norway (RCN) is acknowledged for financial support.