From 645639b399fe5db9885f27530b813a5dbed5044d Mon Sep 17 00:00:00 2001 From: JamesMisaka Date: Mon, 2 Dec 2024 19:13:27 +0800 Subject: [PATCH 1/5] update toolchain info --- docs/quick_start/easy_install.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/quick_start/easy_install.md b/docs/quick_start/easy_install.md index 9173de83d9..97f2ab40bc 100644 --- a/docs/quick_start/easy_install.md +++ b/docs/quick_start/easy_install.md @@ -47,9 +47,9 @@ automatically and suitable for machine characteristic in an online or offline wa The toolchain can be downloaded with ABACUS repo, which is easily used and can have a convenient installation under HPC environment in both `GNU` or `Intel-oneAPI` toolchain. Sometimes, ABACUS by toolchain installation may have highly efficient performance. -A Tutorial for using this toolchain can be accessed in [bohrium-notebook](https://nb.bohrium.dp.tech/detail/5215742477) +Users should read the README in toolchain directory for most of the information before use, and a tutorial for using this toolchain can be accessed in [bohrium-notebook](https://nb.bohrium.dp.tech/detail/5215742477) as reference. -> Notice: the toolchain is under development, please let me know if you encounter any problem in using this toolchain. +> Notice: the toolchain is under development, please let we know if you encounter any problem in using this toolchain by raising issue or contacting us. ## Get ABACUS source code From 506e0c9dce7b90f6aef7bcbfaa11e9ccc6b64354 Mon Sep 17 00:00:00 2001 From: JamesMisaka Date: Mon, 2 Dec 2024 19:20:23 +0800 Subject: [PATCH 2/5] git info change in docs --- docs/quick_start/easy_install.md | 27 ++++++++++++++------------- 1 file changed, 14 insertions(+), 13 deletions(-) diff --git a/docs/quick_start/easy_install.md b/docs/quick_start/easy_install.md index 97f2ab40bc..fa1e74c82e 100644 --- a/docs/quick_start/easy_install.md +++ b/docs/quick_start/easy_install.md @@ -2,6 +2,17 @@ This guide helps you install ABACUS with basic features. **For DeePKS, DeePMD and Libxc support, or building with `make`, please refer to [the advanced installation guide](../advanced/install.md)** after going through this page. We recommend building ABACUS with `cmake` to avoid dependency issues. We recommend compiling ABACUS(and possibly its requirements) from the source code using the latest compiler for the best performace. You can also deploy ABACUS **without building** by [Docker](#container-deployment) or [conda](#install-by-conda). Please note that ABACUS only supports Linux; for Windows users, please consider using [WSL](https://learn.microsoft.com/en-us/windows/wsl/) or docker. +## Get ABACUS source code + +ABACUS source code can be obtained via one of the following choices: + +- Clone the whole repo with git: `git clone https://github.com/deepmodeling/abacus-develop.git` +- Clone the minimum required part of repo: `git clone https://github.com/deepmodeling/abacus-develop.git --depth=1` +- Download the latest source code without git: `wget https://github.com/deepmodeling/abacus-develop/archive/refs/heads/develop.zip` +- Get the source code of a stable version [here](https://github.com/deepmodeling/abacus-develop/releases) +- If you have connection issues accessing GitHub, please try out our official [Gitee repo](https://gitee.com/deepmodeling/abacus-develop/): e.g. `git clone https://gitee.com/deepmodeling/abacus-develop.git`. This Gitee repo is updated synchronously with GitHub. + + ## Prerequisites To compile ABACUS, please make sure that the following prerequisites are present: @@ -52,23 +63,13 @@ Users should read the README in toolchain directory for most of the information > Notice: the toolchain is under development, please let we know if you encounter any problem in using this toolchain by raising issue or contacting us. -## Get ABACUS source code - -Of course a copy of ABACUS source code is required, which can be obtained via one of the following choices: - -- Clone the whole repo with git: `git clone https://github.com/deepmodeling/abacus-develop.git` -- Clone the minimum required part of repo: `git clone https://github.com/deepmodeling/abacus-develop.git --depth=1` -- Download the latest source code without git: `wget https://github.com/deepmodeling/abacus-develop/archive/refs/heads/develop.zip` -- Get the source code of a stable version [here](https://github.com/deepmodeling/abacus-develop/releases) -- If you have connection issues accessing GitHub, please try out our official [Gitee repo](https://gitee.com/deepmodeling/abacus-develop/): e.g. `git clone https://gitee.com/deepmodeling/abacus-develop.git` - -### Update to latest release +## Update to latest release by git Please check the [release page](https://github.com/deepmodeling/abacus-develop/releases) for the release note of a new version. It is OK to download the new source code from beginning following the previous step. -To update your cloned git repo in-place: +You can update your cloned git repo (from Github or Gitee) in-place with the following commands: ```bash git remote -v @@ -78,7 +79,7 @@ git remote -v # Replace "origin" with "upstream" or the remote name corresponding to deepmodeling/abacus-develop if necessary git fetch origin -git checkout v3.2.0 # Replace the tag with the latest version +git checkout v3.8.4 # Replace the tag with the latest version git describe --tags # Verify if the tag has been successfully checked out ``` From 772c41898e142ae32cd549a2c81a4f651728cd70 Mon Sep 17 00:00:00 2001 From: JamesMisaka Date: Mon, 2 Dec 2024 19:27:30 +0800 Subject: [PATCH 3/5] update `abacus_env.sh` usage --- docs/quick_start/easy_install.md | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/docs/quick_start/easy_install.md b/docs/quick_start/easy_install.md index fa1e74c82e..55a3104403 100644 --- a/docs/quick_start/easy_install.md +++ b/docs/quick_start/easy_install.md @@ -54,10 +54,10 @@ Please refer to our [guide](https://github.com/deepmodeling/abacus-develop/wiki/ We offer a set of [toolchain](https://github.com/deepmodeling/abacus-develop/tree/develop/toolchain) scripts to compile and install all the requirements -automatically and suitable for machine characteristic in an online or offline way. -The toolchain can be downloaded with ABACUS repo, which is easily used and can -have a convenient installation under HPC environment in both `GNU` or `Intel-oneAPI` toolchain. -Sometimes, ABACUS by toolchain installation may have highly efficient performance. +automatically and suitable for machine characteristic in an online or offline way. +The toolchain can be downloaded with ABACUS repo, and users can easily compile the requirements by running *toolchain_[gnu,intel].sh* and ABACUS itself by running *build_abacus_[gnu,intel].sh* script in the toolchain directory in both `GNU` and `Intel-oneAPI` toolchain. +Sometimes, ABACUS by toolchain installation may have better efficient performance due to the suitable compiled dependencies. + Users should read the README in toolchain directory for most of the information before use, and a tutorial for using this toolchain can be accessed in [bohrium-notebook](https://nb.bohrium.dp.tech/detail/5215742477) as reference. > Notice: the toolchain is under development, please let we know if you encounter any problem in using this toolchain by raising issue or contacting us. @@ -159,6 +159,12 @@ If ABACUS is installed into a custom directory using `CMAKE_INSTALL_PREFIX`, ple export PATH=/my-install-dir/:$PATH ``` +If ABACUS is installed by toolchain, there will be an environment script in the toolchain directory named as *abacus_env.sh*. You can source it to set the environment variables. + +```bash +source /path/to/abacus/toolchain/abacus_env.sh +``` + Please set OpenMP threads by setting environment variable: ```bash From 8b1c542c190dbcaa599f9fdf34ddaccda9e89a5e Mon Sep 17 00:00:00 2001 From: JamesMisaka Date: Mon, 2 Dec 2024 19:52:09 +0800 Subject: [PATCH 4/5] mention toolchain in head --- docs/quick_start/easy_install.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/quick_start/easy_install.md b/docs/quick_start/easy_install.md index 55a3104403..fb1306396b 100644 --- a/docs/quick_start/easy_install.md +++ b/docs/quick_start/easy_install.md @@ -1,6 +1,6 @@ # Easy Installation -This guide helps you install ABACUS with basic features. **For DeePKS, DeePMD and Libxc support, or building with `make`, please refer to [the advanced installation guide](../advanced/install.md)** after going through this page. We recommend building ABACUS with `cmake` to avoid dependency issues. We recommend compiling ABACUS(and possibly its requirements) from the source code using the latest compiler for the best performace. You can also deploy ABACUS **without building** by [Docker](#container-deployment) or [conda](#install-by-conda). Please note that ABACUS only supports Linux; for Windows users, please consider using [WSL](https://learn.microsoft.com/en-us/windows/wsl/) or docker. +This guide helps you install ABACUS with basic features. **For DeePKS, DeePMD and Libxc support, or building with `make`, please refer to [the advanced installation guide](../advanced/install.md)** after going through this page. We recommend building ABACUS with `cmake` to avoid dependency issues. We recommend compiling ABACUS(and possibly its requirements) from the source code using the latest compiler for the best performace. You can try [toolchain](#install-requirements-by-toolchain) to install ABACUS and dependencies in a source-code compilation way with convience. You can also deploy ABACUS **without building** by [Docker](#container-deployment) or [conda](#install-by-conda). Please note that ABACUS only supports Linux; for Windows users, please consider using [WSL](https://learn.microsoft.com/en-us/windows/wsl/) or docker. ## Get ABACUS source code From 8275c4ec69204c627d0a699a74d6857239ef9e4d Mon Sep 17 00:00:00 2001 From: JamesMisaka Date: Thu, 5 Dec 2024 20:43:09 +0800 Subject: [PATCH 5/5] fix build scripts in rapidjson --- toolchain/build_abacus_gnu.sh | 2 +- toolchain/build_abacus_intel-mpich.sh | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/toolchain/build_abacus_gnu.sh b/toolchain/build_abacus_gnu.sh index fcd0357d40..e6a9798fd0 100755 --- a/toolchain/build_abacus_gnu.sh +++ b/toolchain/build_abacus_gnu.sh @@ -49,7 +49,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \ -DUSE_OPENMP=ON \ -DUSE_ELPA=ON \ -DENABLE_RAPIDJSON=ON \ - -DRapdidJSON_DIR=$RAPIDJSON \ + -DRapidJSON_DIR=$RAPIDJSON \ # -DENABLE_DEEPKS=1 \ # -DTorch_DIR=$LIBTORCH \ # -Dlibnpy_INCLUDE_DIR=$LIBNPY \ diff --git a/toolchain/build_abacus_intel-mpich.sh b/toolchain/build_abacus_intel-mpich.sh index 9166dde7ef..6ed443668e 100755 --- a/toolchain/build_abacus_intel-mpich.sh +++ b/toolchain/build_abacus_intel-mpich.sh @@ -45,7 +45,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \ -DUSE_OPENMP=ON \ -DUSE_ELPA=ON \ -DENABLE_RAPIDJSON=ON \ - -DRapdidJSON_DIR=$RAPIDJSON \ + -DRapidJSON_DIR=$RAPIDJSON \ # -DENABLE_DEEPKS=1 \ # -DTorch_DIR=$LIBTORCH \ # -Dlibnpy_INCLUDE_DIR=$LIBNPY \