diff --git a/README.md b/README.md index 1caebc201e87144765b29c9bf3b26d9c0de93fef..ee88e9053df60da07a61269495996d14977c1911 100644 --- a/README.md +++ b/README.md @@ -1,93 +1,20 @@ # Gnina +# Using this container on Cheaha +You will need to have requested resources on Cheaha, preferably the HPC desktop interactive App. This way, you would be able to access a terminal on a compute node, where the Singularity module is loaded by default. In the terminal of a compute node run the following commands; -## Getting started +1. Pull the container with singularity -To make it easy for you to get started with GitLab, here's a list of recommended next steps. + ``` bash -Already a pro? Just edit this README.md and make it your own. Want to make it easy? [Use the template at the bottom](#editing-this-readme)! + singularity pull gnina.sif docker://gitlab.rc.uab.edu:4567/rc-data-science/community-containers/gnina/gnina:<tag> -## Add your files + ``` +1. When the above step is completed, you can now run the Gnina container on Cheaha using the command below to test it out. -- [ ] [Create](https://docs.gitlab.com/ee/user/project/repository/web_editor.html#create-a-file) or [upload](https://docs.gitlab.com/ee/user/project/repository/web_editor.html#upload-a-file) files -- [ ] [Add files using the command line](https://docs.gitlab.com/ee/gitlab-basics/add-file.html#add-a-file-using-the-command-line) or push an existing Git repository with the following command: + ``` bash -``` -cd existing_repo -git remote add origin https://gitlab.rc.uab.edu/rc-data-science/community-containers/gnina.git -git branch -M main -git push -uf origin main -``` + singularity exec --nv gnina.sif sh -c 'gnina --help' -## Integrate with your tools - -- [ ] [Set up project integrations](https://gitlab.rc.uab.edu/rc-data-science/community-containers/gnina/-/settings/integrations) - -## Collaborate with your team - -- [ ] [Invite team members and collaborators](https://docs.gitlab.com/ee/user/project/members/) -- [ ] [Create a new merge request](https://docs.gitlab.com/ee/user/project/merge_requests/creating_merge_requests.html) -- [ ] [Automatically close issues from merge requests](https://docs.gitlab.com/ee/user/project/issues/managing_issues.html#closing-issues-automatically) -- [ ] [Enable merge request approvals](https://docs.gitlab.com/ee/user/project/merge_requests/approvals/) -- [ ] [Set auto-merge](https://docs.gitlab.com/ee/user/project/merge_requests/merge_when_pipeline_succeeds.html) - -## Test and Deploy - -Use the built-in continuous integration in GitLab. - -- [ ] [Get started with GitLab CI/CD](https://docs.gitlab.com/ee/ci/quick_start/index.html) -- [ ] [Analyze your code for known vulnerabilities with Static Application Security Testing (SAST)](https://docs.gitlab.com/ee/user/application_security/sast/) -- [ ] [Deploy to Kubernetes, Amazon EC2, or Amazon ECS using Auto Deploy](https://docs.gitlab.com/ee/topics/autodevops/requirements.html) -- [ ] [Use pull-based deployments for improved Kubernetes management](https://docs.gitlab.com/ee/user/clusters/agent/) -- [ ] [Set up protected environments](https://docs.gitlab.com/ee/ci/environments/protected_environments.html) - -*** - -# Editing this README - -When you're ready to make this README your own, just edit this file and use the handy template below (or feel free to structure it however you want - this is just a starting point!). Thanks to [makeareadme.com](https://www.makeareadme.com/) for this template. - -## Suggestions for a good README - -Every project is different, so consider which of these sections apply to yours. The sections used in the template are suggestions for most open source projects. Also keep in mind that while a README can be too long and detailed, too long is better than too short. If you think your README is too long, consider utilizing another form of documentation rather than cutting out information. - -## Name -Choose a self-explaining name for your project. - -## Description -Let people know what your project can do specifically. Provide context and add a link to any reference visitors might be unfamiliar with. A list of Features or a Background subsection can also be added here. If there are alternatives to your project, this is a good place to list differentiating factors. - -## Badges -On some READMEs, you may see small images that convey metadata, such as whether or not all the tests are passing for the project. You can use Shields to add some to your README. Many services also have instructions for adding a badge. - -## Visuals -Depending on what you are making, it can be a good idea to include screenshots or even a video (you'll frequently see GIFs rather than actual videos). Tools like ttygif can help, but check out Asciinema for a more sophisticated method. - -## Installation -Within a particular ecosystem, there may be a common way of installing things, such as using Yarn, NuGet, or Homebrew. However, consider the possibility that whoever is reading your README is a novice and would like more guidance. Listing specific steps helps remove ambiguity and gets people to using your project as quickly as possible. If it only runs in a specific context like a particular programming language version or operating system or has dependencies that have to be installed manually, also add a Requirements subsection. - -## Usage -Use examples liberally, and show the expected output if you can. It's helpful to have inline the smallest example of usage that you can demonstrate, while providing links to more sophisticated examples if they are too long to reasonably include in the README. - -## Support -Tell people where they can go to for help. It can be any combination of an issue tracker, a chat room, an email address, etc. - -## Roadmap -If you have ideas for releases in the future, it is a good idea to list them in the README. - -## Contributing -State if you are open to contributions and what your requirements are for accepting them. - -For people who want to make changes to your project, it's helpful to have some documentation on how to get started. Perhaps there is a script that they should run or some environment variables that they need to set. Make these steps explicit. These instructions could also be useful to your future self. - -You can also document commands to lint the code or run tests. These steps help to ensure high code quality and reduce the likelihood that the changes inadvertently break something. Having instructions for running tests is especially helpful if it requires external setup, such as starting a Selenium server for testing in a browser. - -## Authors and acknowledgment -Show your appreciation to those who have contributed to the project. - -## License -For open source projects, say how it is licensed. - -## Project status -If you have run out of energy or time for your project, put a note at the top of the README saying that development has slowed down or stopped completely. Someone may choose to fork your project or volunteer to step in as a maintainer or owner, allowing your project to keep going. You can also make an explicit request for maintainers. + ``` \ No newline at end of file diff --git a/docker/Dockerfile b/docker/Dockerfile index d54c85c60d74ce276506363dcca3c8535faebcc9..92fb7783ec94d14b214e55341ea5bbf749625196 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -1,29 +1,23 @@ -# Base image with Ubuntu 22.04 -FROM nvidia/cuda:12.6.0-base-ubuntu22.04 +# Recommended build process -# Install dependencies -RUN apt-get update && apt-get install -y --no-install-recommends \ - build-essential git cmake wget libboost-all-dev libeigen3-dev \ - libgoogle-glog-dev libprotobuf-dev protobuf-compiler libhdf5-dev \ - libatlas-base-dev python3-dev librdkit-dev python3-numpy python3-pip \ - python3-pytest libjsoncpp-dev && \ - rm -rf /var/lib/apt/lists/* +#get CUDA - getting an older version for compatibility, recommend changing to newer +FROM nvidia/cuda:12.0.0-devel-ubuntu22.04 -# Install OpenBabel3 -RUN git clone https://github.com/openbabel/openbabel.git && \ - cd openbabel && \ - mkdir build && cd build && \ - cmake -DWITH_MAEPARSER=OFF -DWITH_COORDGEN=OFF -DPYTHON_BINDINGS=ON -DRUN_SWIG=ON .. && \ - make && make install && \ - cd ../.. && rm -rf openbabel +# get packages +WORKDIR /root +ARG DEBIAN_FRONTEND="noninteractive" +RUN apt-get update -y +RUN apt-get install build-essential -y wget -y libboost-all-dev -y libeigen3-dev -y libgoogle-glog-dev -y libprotobuf-dev -y protobuf-compiler -y libhdf5-dev -y libatlas-base-dev -y python3-dev -y librdkit-dev -y python3-numpy -y python3-pip -y python3-pytest -y swig -y +RUN apt update ; apt upgrade -y ; apt-get -y install build-essential git wget libboost-all-dev libeigen3-dev libgoogle-glog-dev libprotobuf-dev protobuf-compiler libhdf5-dev libatlas-base-dev python3-dev librdkit-dev python3-numpy python3-pip python3-pytest libjsoncpp-dev +RUN apt-get update -y && apt-get install git-all -y curl && apt-get update -y +RUN pip3 install cmake scikit-image pyquaternion google-api-python-client six +RUN pip3 install torch torchvision torchaudio -# Install gnina -RUN git clone https://github.com/gnina/gnina.git && \ - cd gnina && \ - mkdir build && cd build && \ - cmake .. && \ - make && make install && \ - cd ../.. && rm -rf gnina +RUN git clone https://github.com/openbabel/openbabel.git && cd openbabel && git checkout openbabel-3-1-1 && mkdir build && cd build && cmake -DWITH_MAEPARSER=OFF -DWITH_COORDGEN=OFF -DPYTHON_BINDINGS=ON -DRUN_SWIG=ON .. && make -j4 && make install -# Set default command to display gnina help -CMD ["gnina", "--help"] +ADD "https://github.com/gnina/gnina/commits?per_page=1" latest_commit + +RUN git clone https://github.com/gnina/gnina.git; \ + cd gnina; mkdir build; cd build; \ + cmake .. ;\ + make -j4 ; make install \ No newline at end of file