From 945113435dcb81125b4f62811f97e5cdee784daa Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Thu, 14 Mar 2024 03:39:43 -0400 Subject: [PATCH 1/4] docs: add deprecation notice for the official conda channel and more docs about conda --- doc/install/build-conda.md | 5 +++++ doc/install/easy-install-dev.md | 5 +++++ doc/install/easy-install.md | 40 ++++++++++++++++++++------------- 3 files changed, 34 insertions(+), 16 deletions(-) diff --git a/doc/install/build-conda.md b/doc/install/build-conda.md index 41c9f90a6e..61f592d0e3 100644 --- a/doc/install/build-conda.md +++ b/doc/install/build-conda.md @@ -1,5 +1,10 @@ # Building conda packages +:::{deprecated} 3.0.0 +The official channel has been deprecated since 3.0.0. +Refer to [conda-forge documentation](https://conda-forge.org/docs/maintainer/adding_pkgs/) for how to contribute and build packages locally. +::: + One may want to keep both convenience and personalization of the DeePMD-kit. To achieve this goal, one can consider building conda packages. We provide building scripts in [deepmd-kit-recipes organization](https://github.com/deepmd-kit-recipes/). These building tools are driven by [conda-build](https://github.com/conda/conda-build) and [conda-smithy](https://github.com/conda-forge/conda-smithy). For example, if one wants to turn on `MPIIO` package in LAMMPS, go to [`lammps-feedstock`](https://github.com/deepmd-kit-recipes/lammps-feedstock/) repository and modify `recipe/build.sh`. `-D PKG_MPIIO=OFF` should be changed to `-D PKG_MPIIO=ON`. Then go to the main directory and execute diff --git a/doc/install/easy-install-dev.md b/doc/install/easy-install-dev.md index 43ff1c80a5..bb68272ace 100644 --- a/doc/install/easy-install-dev.md +++ b/doc/install/easy-install-dev.md @@ -35,3 +35,8 @@ The [pre-comiled C library](./install-from-c-library.md) can be downloaded from ```sh wget https://nightly.link/deepmodeling/deepmd-kit/workflows/package_c/devel/libdeepmd_c-0-libdeepmd_c.tar.gz.zip && unzip libdeepmd_c-0-libdeepmd_c.tar.gz.zip ``` + +## Pre-release conda-forge packages + +Pre-release conda-forge packages are in `conda-forge/label/deepmd-kit_dev` or `conda-forge/label/deepmd-kit_rc` channels, other than the `conda-forge` channel. +See [conda-forge documentation](https://conda-forge.org/docs/maintainer/knowledge_base/#pre-release-builds) for more information. diff --git a/doc/install/easy-install.md b/doc/install/easy-install.md index e1861a6096..ea3e6893f3 100644 --- a/doc/install/easy-install.md +++ b/doc/install/easy-install.md @@ -6,6 +6,7 @@ After your easy installation, DeePMD-kit (`dp`) and LAMMPS (`lmp`) will be avail :::{note} Note: The off-line packages and conda packages require the [GNU C Library](https://www.gnu.org/software/libc/) 2.17 or above. The GPU version requires [compatible NVIDIA driver](https://docs.nvidia.com/deploy/cuda-compatibility/index.html#minor-version-compatibility) to be installed in advance. It is possible to force conda to [override detection](https://docs.conda.io/projects/conda/en/latest/user-guide/tasks/manage-virtual.html#overriding-detected-packages) when installation, but these requirements are still necessary during runtime. +You can refer to [DeepModeling conda FAQ](https://docs.deepmodeling.com/faq/conda.html) for more information. ::: :::{note} @@ -23,7 +24,7 @@ Both CPU and GPU version offline packages are available on [the Releases page](h Some packages are split into two files due to the size limit of GitHub. One may merge them into one after downloading: ```bash -cat deepmd-kit-2.1.1-cuda11.6_gpu-Linux-x86_64.sh.0 deepmd-kit-2.1.1-cuda11.6_gpu-Linux-x86_64.sh.1 > deepmd-kit-2.1.1-cuda11.6_gpu-Linux-x86_64.sh +cat deepmd-kit-2.2.9-cuda118-Linux-x86_64.sh.0 deepmd-kit-2.2.9-cuda118-Linux-x86_64.sh.1 > deepmd-kit-2.2.9-cuda118-Linux-x86_64.sh ``` One may enable the environment using @@ -32,9 +33,27 @@ conda activate /path/to/deepmd-kit ``` ## Install with conda -DeePMD-kit is available with [conda](https://github.com/conda/conda). Install [Anaconda](https://www.anaconda.com/distribution/#download-section) or [Miniconda](https://docs.conda.io/en/latest/miniconda.html) first. +DeePMD-kit is available with [conda](https://github.com/conda/conda). Install [Anaconda](https://www.anaconda.com/distribution/#download-section), [Miniconda](https://docs.conda.io/en/latest/miniconda.html), or [miniforge](https://github.com/conda-forge/miniforge/) first. +You can refer to [DeepModeling conda FAQ](https://docs.deepmodeling.com/faq/conda.html) for how to setup a conda environment. -### Official channel +### conda-forge channel + +DeePMD-kit is available on the [conda-forge](https://conda-forge.org/) channel: + +```bash +conda create -n deepmd deepmd-kit lammps horovod -c conda-forge +``` + +The supported platform includes Linux x86-64, macOS x86-64, and macOS arm64. +Read [conda-forge FAQ](https://conda-forge.org/docs/user/tipsandtricks.html#installing-cuda-enabled-packages-like-tensorflow-and-pytorch) to learn how to install CUDA-enabled packages. + +### Official channel (deprecated) + +:::{deprecated} 3.0.0 +The official channel has been deprecated since 3.0.0, due to the challenging work of building dependencies for [multiple backends](../backend.md). +Old packages will still be available at https://conda.deepmodeling.com. +Maintainers will build packages in the conda-forge organization together with other conda-forge members. +::: One may create an environment that contains the CPU version of DeePMD-kit and LAMMPS: ```bash @@ -47,9 +66,9 @@ conda create -n deepmd deepmd-kit=*=*gpu libdeepmd=*=*gpu lammps cudatoolkit=11. ``` One could change the CUDA Toolkit version from `10.2` or `11.6`. -One may specify the DeePMD-kit version such as `2.1.1` using +One may specify the DeePMD-kit version such as `2.2.9` using ```bash -conda create -n deepmd deepmd-kit=2.1.1=*cpu libdeepmd=2.1.1=*cpu lammps horovod -c https://conda.deepmodeling.com -c defaults +conda create -n deepmd deepmd-kit=2.2.9=*cpu libdeepmd=2.2.9=*cpu lammps horovod -c https://conda.deepmodeling.com -c defaults ``` One may enable the environment using @@ -57,17 +76,6 @@ One may enable the environment using conda activate deepmd ``` -### conda-forge channel - -DeePMD-kit is also available on the [conda-forge](https://conda-forge.org/) channel: - -```bash -conda create -n deepmd deepmd-kit lammps horovod -c conda-forge -``` - -The supported platform includes Linux x86-64, macOS x86-64, and macOS arm64. -Read [conda-forge FAQ](https://conda-forge.org/docs/user/tipsandtricks.html#installing-cuda-enabled-packages-like-tensorflow-and-pytorch) to learn how to install CUDA-enabled packages. - ## Install with docker A docker for installing the DeePMD-kit is available [here](https://github.com/orgs/deepmodeling/packages/container/package/deepmd-kit). From fda0aea15de4702501d9448617c3e0da73bae2a0 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Thu, 14 Mar 2024 04:07:47 -0400 Subject: [PATCH 2/4] add danger admonitions --- doc/install/build-conda.md | 2 ++ doc/install/easy-install.md | 2 ++ 2 files changed, 4 insertions(+) diff --git a/doc/install/build-conda.md b/doc/install/build-conda.md index 61f592d0e3..fee9f77acc 100644 --- a/doc/install/build-conda.md +++ b/doc/install/build-conda.md @@ -1,9 +1,11 @@ # Building conda packages +::::{danger} :::{deprecated} 3.0.0 The official channel has been deprecated since 3.0.0. Refer to [conda-forge documentation](https://conda-forge.org/docs/maintainer/adding_pkgs/) for how to contribute and build packages locally. ::: +:::: One may want to keep both convenience and personalization of the DeePMD-kit. To achieve this goal, one can consider building conda packages. We provide building scripts in [deepmd-kit-recipes organization](https://github.com/deepmd-kit-recipes/). These building tools are driven by [conda-build](https://github.com/conda/conda-build) and [conda-smithy](https://github.com/conda-forge/conda-smithy). diff --git a/doc/install/easy-install.md b/doc/install/easy-install.md index ea3e6893f3..205a42fd55 100644 --- a/doc/install/easy-install.md +++ b/doc/install/easy-install.md @@ -49,11 +49,13 @@ Read [conda-forge FAQ](https://conda-forge.org/docs/user/tipsandtricks.html#inst ### Official channel (deprecated) +::::{danger} :::{deprecated} 3.0.0 The official channel has been deprecated since 3.0.0, due to the challenging work of building dependencies for [multiple backends](../backend.md). Old packages will still be available at https://conda.deepmodeling.com. Maintainers will build packages in the conda-forge organization together with other conda-forge members. ::: +:::: One may create an environment that contains the CPU version of DeePMD-kit and LAMMPS: ```bash From dc6ce4a6cfc96e5ca1296da618425748665ce5c1 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Thu, 14 Mar 2024 04:32:39 -0400 Subject: [PATCH 3/4] Apply suggestions from code review Co-authored-by: Chun Cai Signed-off-by: Jinzhe Zeng --- doc/install/easy-install.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/doc/install/easy-install.md b/doc/install/easy-install.md index 205a42fd55..a28a715c89 100644 --- a/doc/install/easy-install.md +++ b/doc/install/easy-install.md @@ -44,7 +44,7 @@ DeePMD-kit is available on the [conda-forge](https://conda-forge.org/) channel: conda create -n deepmd deepmd-kit lammps horovod -c conda-forge ``` -The supported platform includes Linux x86-64, macOS x86-64, and macOS arm64. +The supported platforms include Linux x86-64, macOS x86-64, and macOS arm64. Read [conda-forge FAQ](https://conda-forge.org/docs/user/tipsandtricks.html#installing-cuda-enabled-packages-like-tensorflow-and-pytorch) to learn how to install CUDA-enabled packages. ### Official channel (deprecated) @@ -79,7 +79,7 @@ conda activate deepmd ``` ## Install with docker -A docker for installing the DeePMD-kit is available [here](https://github.com/orgs/deepmodeling/packages/container/package/deepmd-kit). +A docker for installing the DeePMD-kit is available [here](https://github.com/deepmodeling/deepmd-kit/pkgs/container/deepmd-kit). To pull the CPU version: ```bash From 1017d358dc1dbc93f1ec0954e0580eaa10f723e9 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Thu, 14 Mar 2024 16:20:45 -0400 Subject: [PATCH 4/4] update miniforge url Signed-off-by: Jinzhe Zeng --- doc/install/easy-install.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/install/easy-install.md b/doc/install/easy-install.md index a28a715c89..6acfd98cb0 100644 --- a/doc/install/easy-install.md +++ b/doc/install/easy-install.md @@ -33,7 +33,7 @@ conda activate /path/to/deepmd-kit ``` ## Install with conda -DeePMD-kit is available with [conda](https://github.com/conda/conda). Install [Anaconda](https://www.anaconda.com/distribution/#download-section), [Miniconda](https://docs.conda.io/en/latest/miniconda.html), or [miniforge](https://github.com/conda-forge/miniforge/) first. +DeePMD-kit is available with [conda](https://github.com/conda/conda). Install [Anaconda](https://www.anaconda.com/distribution/#download-section), [Miniconda](https://docs.conda.io/en/latest/miniconda.html), or [miniforge](https://conda-forge.org/download/) first. You can refer to [DeepModeling conda FAQ](https://docs.deepmodeling.com/faq/conda.html) for how to setup a conda environment. ### conda-forge channel