Skip to content

Commit

Permalink
update README file
Browse files Browse the repository at this point in the history
  • Loading branch information
marco-foscato committed Dec 31, 2023
1 parent 31773ca commit 65dc55e
Showing 1 changed file with 21 additions and 4 deletions.
25 changes: 21 additions & 4 deletions README.md
Original file line number Diff line number Diff line change
@@ -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.
Expand All @@ -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.

0 comments on commit 65dc55e

Please sign in to comment.