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45 changes: 26 additions & 19 deletions docs/quick_start/easy_install.md
Original file line number Diff line number Diff line change
@@ -1,6 +1,17 @@
# 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

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

Expand Down Expand Up @@ -43,32 +54,22 @@ 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.
A Tutorial for using this toolchain can be accessed in [bohrium-notebook](https://nb.bohrium.dp.tech/detail/5215742477)

> Notice: the toolchain is under development, please let me know if you encounter any problem in using this toolchain.
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.

## Get ABACUS source code

Of course a copy of ABACUS source code is required, which can be obtained via one of the following choices:
> 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.

- 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
Expand All @@ -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
```

Expand Down Expand Up @@ -158,6 +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
Expand Down
2 changes: 1 addition & 1 deletion toolchain/build_abacus_gnu.sh
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Expand Up @@ -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 \
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2 changes: 1 addition & 1 deletion toolchain/build_abacus_intel-mpich.sh
Original file line number Diff line number Diff line change
Expand Up @@ -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 \
Expand Down
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