Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Docs: add conda-forge install instructions #103

Merged
merged 2 commits into from
Mar 19, 2024
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
24 changes: 17 additions & 7 deletions unidock/README.md
Original file line number Diff line number Diff line change
Expand Up @@ -13,6 +13,23 @@ The [paper](https://pubs.acs.org/doi/10.1021/acs.jctc.2c01145) has been accepted
Uni-Dock officially supports NVIDIA GPUs with [compute capability](https://en.wikipedia.org/wiki/CUDA#GPUs_supported) >= 7.0 on Linux platform.
The performance is not guaranteed on legacy GPU models. To build Uni-Dock with a customized compute capability, please change the `CMAKE_CUDA_ARCHITECTURES` variable in `CMakeLists.txt` to the corresponding value.

### Installing by Conda

Conda is a package management system with a separated environment, not requiring system privileges.
You can refer to [DeepModeling conda FAQ](https://docs.deepmodeling.com/faq/conda.html) for how to setup a conda environment.
A pre-built Uni-Dock binary with all requirements is available at [conda-forge](https://anaconda.org/conda-forge/unidock).

```bash
# Install
# We recommend installing Uni-Dock in a new environment to avoid potential conflicts:
conda create -n unidock_env unidock -c conda-forge
# Run
conda activate unidock
unidock --help
# Update
conda update -n unidock_env unidock -c conda-forge
```

### Building from source

1. Install dependencies
Expand Down Expand Up @@ -55,13 +72,6 @@ cd ./build/
make clang-format
```

### Using binary

Please download the latest binary of Uni-Dock at the assets tab of [the Release page](https://github.com/dptech-corp/Uni-Dock/releases).
Executable `unidock` to dock.

After downloading, please make sure that the path to `unidock` is in your `PATH` environment variable.

## Usage

### Example
Expand Down
8 changes: 0 additions & 8 deletions unidock/conda/conda_build_config.yaml

This file was deleted.

75 changes: 0 additions & 75 deletions unidock/conda/meta.yaml

This file was deleted.