The autocompchem from denoptim-project

autocompchem's Introduction

AutoCompChem

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

Installation

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
```
Download the latest release from the releases page and unzip/untar-gz the resulting archive.
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>
```
Build the project and run all tests.
```
./test/run_tests.sh
```
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.

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autocompchem's Issues

Remove dependency on bc

See https://stackoverflow.com/questions/55141267/how-to-install-and-where-to-install-bash-bc-on-windows for a discussion on the topic

CLI arguments with list of items

There seems to be a problem reading CLI arguments that are supposed to contain a list of items, e.g., the list of CARTESIANSCALINGFACTORS rwhen doing task ModifyGeometry.