# dalton

**Repository Path**: tamaswells/dalton

## Basic Information

- **Project Name**: dalton
- **Description**: No description available
- **Primary Language**: Unknown
- **License**: LGPL-2.1
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2024-10-17
- **Last Updated**: 2024-10-17

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

Nightly runs on full testset: https://testboard.org/cdash/index.php?project=Dalton

# Copyright and License
Dalton: A Molecular Electronic Structure Program
Copyright (C) The Dalton Authors (see AUTHORS file for details).

This program is free software; you can redistribute it and/or
modify it under the terms of the GNU Lesser General Public
License version 2.1 as published by the Free Software Foundation.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
Lesser General Public License for more details.

If a copy of the GNU LGPL v2.1 was not distributed with this
code, you can obtain one at https://www.gnu.org/licenses/old-licenses/lgpl-2.1.en.html.


# Dalton Links

- [Home page](https://daltonprogram.org/)
- [User Support](https://gitlab.com/dalton/user-support)
- [Article](https://doi.org/10.1002/wcms.1172)


# Quick Start

Note that it is currently not practical to download the source using the
download button on GitLab, because it will not include the submodules that are
required to build Dalton. Instead you should clone the repository as described
below.

Clone the repository:
```
$ git clone --recursive https://gitlab.com/dalton/dalton.git
```

This will fetch the entire repository in a directory called *dalton*. By default
it checks out the master branch which is the main development branch. To
checkout a specific release version, run the following commands from inside the
*dalton* directory:
```
$ git checkout Dalton2020.1
$ git submodule update
```
where you replace *Dalton2020.1* by the release version that you are
interested in. The list of past releases available in this repository can be
found here: https://gitlab.com/dalton/dalton/-/releases.

You can also clone the release version directly as:
```
$ git clone --recursive -b Dalton2020.1 https://gitlab.com/dalton/dalton.git
```

In case you did not include the `--recursive` argument when you cloned the
repository, it is necessary to run the following two commands:
```
$ git submodule update --init --recursive
```

To build the code, perform the following steps:
```
$ ./setup
$ cd build
$ make [-j4]
```

There are several setup options available, e.g., for setting up an MPI build.
To see the available options run:
```
$ ./setup --help
```

Once the build is complete, you can run the test set as:
```
$ ctest [-j4] -L dalton
```

To switch branch (or release tag), run the following two commands from the *dalton* directory:
```
$ git checkout feature-branch
$ git submodule update
```
This can also be achieved in one step when you clone the repository:
```
$ git clone --recursive -b feature-branch https://gitlab.com/dalton/dalton.git
```