diff --git a/README.md b/README.md index 91704bb9b..1ef6bb2f0 100644 --- a/README.md +++ b/README.md @@ -23,30 +23,21 @@ HADDOCK, standing for **H**igh **A**mbiguity **D**riven protein-protein **DOCK** ## Installation +Simple installation of the [latest release](https://pypi.org/project/haddock3/) of HADDOCK3. + ```bash pip install haddock3 ``` -Execute: +In case you rather install the latest unreleased version use instead: ```bash -$ haddock3 -h -usage: haddock3 [-h] [--restart RESTART] [--extend-run EXTEND_RUN] [--setup] [--log-level {DEBUG,INFO,WARNING,ERROR,CRITICAL}] [-v] recipe - -positional arguments: - recipe The input recipe file path - -optional arguments: - -h, --help show this help message and exit - --restart RESTART Restart the run from a given step. Previous folders from the selected step onwards will be deleted. - --extend-run EXTEND_RUN - Start a run from a run directory previously prepared with the `haddock3-copy` CLI. Provide the run directory created with `haddock3-copy` CLI. - --setup Only setup the run, do not execute - --log-level {DEBUG,INFO,WARNING,ERROR,CRITICAL} - -v, --version show version +git clone https://github.com/haddocking/haddock3.git +cd haddock3 +pip install . ``` -For the installation of third-party additional software, please check the [INSTALL](docs/INSTALL.md). +For detailed instructions and installation of third-party software, please check [INSTALL.md](docs/INSTALL.md) You might also want to check the following utilities: @@ -62,6 +53,25 @@ The most basic usage is: haddock3 ``` +For help on haddock3 usage: + +```bash +$ haddock3 -h +usage: haddock3 [-h] [--restart RESTART] [--extend-run EXTEND_RUN] [--setup] [--log-level {DEBUG,INFO,WARNING,ERROR,CRITICAL}] [-v] recipe + +positional arguments: + recipe The input recipe file path + +optional arguments: + -h, --help show this help message and exit + --restart RESTART Restart the run from a given step. Previous folders from the selected step onwards will be deleted. + --extend-run EXTEND_RUN + Start a run from a run directory previously prepared with the `haddock3-copy` CLI. Provide the run directory created with `haddock3-copy` CLI. + --setup Only setup the run, do not execute + --log-level {DEBUG,INFO,WARNING,ERROR,CRITICAL} + -v, --version show version +``` + Check the [EXAMPLES](https://github.com/haddocking/haddock3/blob/main/examples/README.md) page for more some usage examples and the [MANUAL]() (_coming soon!_) for a more detailed explanation of the configuration file. ## Support