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Updated README according to foldseek default
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pskvins committed Jan 30, 2025
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Expand Up @@ -12,7 +12,7 @@ Kim, D., Park, S., & Steinegger, M. (2024). Unicore enables scalable and accurat
- [Unicore](#unicore)
- [Quick Start with Conda](#quick-start-with-conda)
- [GPU acceleration with CUDA](#gpu-acceleration-with-cuda)
- [GPU acceleration with Foldseek-ProstT5 (beta)](#gpu-acceleration-with-foldseek-prostt5-beta)
- [GPU acceleration with Foldseek-ProstT5](#gpu-acceleration-with-foldseek-prostt5)
- [Tutorial](#tutorial)
- [Manual](#manual)
- [Input](#input)
Expand All @@ -29,24 +29,15 @@ conda install -c bioconda unicore
unicore -v
```

### GPU acceleration with CUDA
`createdb` module can be greatly acclerated with ProstT5-GPU.
If you have a Linux machine with CUDA-compatible GPU, please install this additional package:
```
conda install -c conda-forge pytorch-gpu
```

### GPU acceleration with Foldseek-ProstT5 (beta)
> Note. This feature is under development and may not work in some environments. We will provide an update after the stable release of Foldseek-ProstT5.
Foldseek provides a GPU-compatible static binary for ProstT5 prediction (requires Linux with AVX2 support, `glibc` ≥2.29, and `nvidia-driver` ≥525.60.13)<br>
### GPU acceleration with Foldseek-ProstT5
Foldseek provides a GPU-compatible static binary for ProstT5 prediction (requires Linux with AVX2 support, `glibc` ≥2.17, and `nvidia-driver` ≥525.60.13)<br>
To use it, please install it by running the following command:
```
wget https://mmseqs.com/foldseek/foldseek-linux-gpu.tar.gz; tar xvfz foldseek-linux-gpu.tar.gz; export PATH=$(pwd)/foldseek/bin/:$PATH
```
Then, add `--use-foldseek` and `--gpu` options to either `easy-core` or `createdb` module to use Foldseek implementation of ProstT5-GPU:
Then, add `--gpu` options to either `easy-core` or `createdb` module to use Foldseek implementation of ProstT5-GPU:
```
unicore easy-core --use-foldseek --gpu <INPUT> <OUTPUT> <MODEL> <TMP>
unicore easy-core --gpu <INPUT> <OUTPUT> <MODEL> <TMP>
```

<hr>
Expand Down Expand Up @@ -148,7 +139,10 @@ unicore createdb data db/proteome_db /path/to/prostt5/weights
```
This will create a Foldseek database in the `db` folder.

If you have foldseek installed with CUDA, you can run the ProstT5 in the module with foldseek by adding `--use-foldseek` option.
If you want to select the GPU devices, please use the `CUDA_VISIBLE_DEVICES` environment variable.

* `CUDA_VISIBLE_DEVICES=0` to use GPU 0.
* `CUDA_VISIBLE_DEVICES=0,1` to use GPU 0 and 1.

#### cluster
`cluster` module takes a `createdb` output database, runs Foldseek clustering, and outputs the cluster results.
Expand Down Expand Up @@ -220,8 +214,6 @@ unicore gene-tree --realign --threshold 30 --name /path/to/hashed/gene/names tre
* [Foldseek](https://foldseek.com) (version ≥ 9)
* [Foldmason](https://foldmason.foldseek.com)
* [IQ-TREE](http://www.iqtree.org/)
* pytorch, transformers, sentencepiece, protobuf
- These are required for users who cannot build foldseek with CUDA. Please install them with `pip install torch transformers sentencepiece protobuf`.
### Optional requirements
* [MAFFT](https://mafft.cbrc.jp/alignment/software/)
* [Fasttree](http://www.microbesonline.org/fasttree/) or [RAxML](https://cme.h-its.org/exelixis/web/software/raxml/)
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