diff --git a/README.md b/README.md index 4b13754b..90236c16 100644 --- a/README.md +++ b/README.md @@ -1,13 +1,23 @@ ## AutoCompChem AutoCompChem (or ACC) is a collection of tools used to automatize computational chemistry tasks. -## Installation +## Installation from Conda +From within any conda environment you can install AutoCompChem as follows +``` +conda install -c denoptim-project autocompchem +``` +Now the `autocompchem` command should be available. Try to run the following to start using it: +``` +autocompchem -h +``` + +## Installation from Source 1) Make sure you have [Maven](https://maven.apache.org/), which is used to build AutoCompChem. The following command should return the version of Maven ``` mvn -version ``` 2) Make sure you have a version of JAVA that is ≥11. To this end try the following command - ``` + ``` javac -version ``` 3) Download the latest release and unzip/untar-gz the resulting archive. Alternatively, clone this github repository. @@ -23,12 +33,19 @@ AutoCompChem (or ACC) is a collection of tools used to automatize computational 6) If the above command terminates successfully, you are done. AutoCompChem is ready to be used. ## Usage -Say you have installed AutoCompChem inside a folder that we'll refer to as the `$ACC_HOME` folder. This is how to launch any functionality of the tool by executing the Main class if the `$version` you have installed: +If you have installed AutoCompChem with Conda, then you have the `autocompchem` command. The following will give you the usage instructions: +``` +autocompchem -h +``` - java -jar $ACC_HOME/target/autocompchem-${version}-jar-with-dependencies.jar +Otherwise, say you have installed AutoCompChem inside a folder that we'll refer to as the `$ACC_HOME` folder. This is how to launch any functionality of the tool by executing the Main class if the `$version` you have installed: + + java -jar $ACC_HOME/target/autocompchem-${version}-jar-with-dependencies.jar -h Executing the above command will print the usage instructions. +Examples of usage are available in the [test folder](test). There, each `*.params` files contains the keywords that control AutoCompChem. See the [users' manual](https://htmlpreview.github.io/?https://github.com/denoptim-project/AutoCompChem/blob/making_conda_package/doc/user_manual.html). + ## Acknowledgments The Research Council of Norway (RCN) is acknowledged for financial support.