From 7e1dedc8b10773cc882ae1043cffc464422b544c Mon Sep 17 00:00:00 2001 From: Eszter Varga-Umbrich Date: Mon, 15 Jul 2024 00:05:47 +0100 Subject: [PATCH 1/3] remove conda install steps --- README.md | 21 +-------------------- 1 file changed, 1 insertion(+), 20 deletions(-) diff --git a/README.md b/README.md index 83a02a01..6313454b 100644 --- a/README.md +++ b/README.md @@ -71,26 +71,7 @@ pip install mace-torch For CPU or MPS (Apple Silicon) installation, use `pip install torch torchvision torchaudio` instead. -### conda installation from source - -To install from source using `conda`, follow the steps below: -```sh -# Create a virtual environment and activate it -conda create --name mace_env -conda activate mace_env - -# Install PyTorch -conda install pytorch torchvision torchaudio pytorch-cuda=11.6 -c pytorch -c nvidia - -# (optional) Install MACE's dependencies from Conda as well -conda install numpy scipy matplotlib ase opt_einsum prettytable pandas e3nn - -# Clone and install MACE (and all required packages) -git clone https://github.com/ACEsuit/mace.git -pip install ./mace -``` -For the Pytorch version, use the appropriate version for your CUDA version. -### pip installation from source +### Installation from source To install via `pip`, follow the steps below: From 9bab980b0d117a7f409ab7580ab440b195ec95eb Mon Sep 17 00:00:00 2001 From: Eszter Varga-Umbrich Date: Mon, 15 Jul 2024 16:38:09 +0100 Subject: [PATCH 2/3] reorder and rephrase installation guide --- README.md | 27 ++++++++------------------- 1 file changed, 8 insertions(+), 19 deletions(-) diff --git a/README.md b/README.md index 6313454b..9a71c5ec 100644 --- a/README.md +++ b/README.md @@ -50,45 +50,34 @@ A partial documentation is available at: https://mace-docs.readthedocs.io ## Installation -Requirements: +### 1. Requirements: -- Python >= 3.7 +- Python >= 3.7 (for openMM, use Python = 3.9) - [PyTorch](https://pytorch.org/) >= 1.12 **(training with float64 is not supported with PyTorch 2.1 but is supported with 2.2 and later.)**. -(for openMM, use Python = 3.9) +**Make sure to install PyTorch.** Please refer to the [official PyTorch installation](https://pytorch.org/get-started/locally/) for the installation instructions. Select the appropriate options for your system. For GPU installation, make sure to select pip + the appropriate CUDA version for your system. For recent GPUs, the latest cuda version is usually the best choice. -### pip installation +### 2a. Installation from PyPI This is the recommended way to install MACE. -**First, make sure to install PyTorch.** Please refer to the [official PyTorch installation](https://pytorch.org/get-started/locally/) for the installation instructions. Select the appropriate options for your system. For GPU installation, make sure to select pip + the appropriate CUDA version for your system. For recent GPUs, the latest cuda version is usually the best choice. - -To install via `pip`, follow the steps below: - ```sh pip install --upgrade pip pip install mace-torch ``` +**Note:** The homonymous package on [PyPI](https://pypi.org/project/MACE/) has nothing to do with this one. -For CPU or MPS (Apple Silicon) installation, use `pip install torch torchvision torchaudio` instead. -### Installation from source +### 2b. Installation from source -To install via `pip`, follow the steps below: ```sh -# Create a virtual environment and activate it -python -m venv mace-venv -source mace-venv/bin/activate - -# Install PyTorch (for example, for CUDA 11.6 [cu116]) -pip3 install torch==2.0.1 torchvision==0.15.2 torchaudio==2.0.2 --index-url https://download.pytorch.org/whl/cu118 - # Clone and install MACE (and all required packages) git clone https://github.com/ACEsuit/mace.git pip install ./mace ``` -**Note:** The homonymous package on [PyPI](https://pypi.org/project/MACE/) has nothing to do with this one. + + ## Usage From 134d4aacdf26535865f908043967c397f7c29146 Mon Sep 17 00:00:00 2001 From: Eszter Varga-Umbrich Date: Tue, 16 Jul 2024 00:07:35 +0100 Subject: [PATCH 3/3] Simplify installation steps in the readme --- README.md | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 9a71c5ec..31d466af 100644 --- a/README.md +++ b/README.md @@ -53,9 +53,9 @@ A partial documentation is available at: https://mace-docs.readthedocs.io ### 1. Requirements: - Python >= 3.7 (for openMM, use Python = 3.9) -- [PyTorch](https://pytorch.org/) >= 1.12 **(training with float64 is not supported with PyTorch 2.1 but is supported with 2.2 and later.)**. +- [PyTorch](https://pytorch.org/) >= 1.12 **(training with float64 is not supported with PyTorch 2.1 but is supported with 2.2 and later)** -**Make sure to install PyTorch.** Please refer to the [official PyTorch installation](https://pytorch.org/get-started/locally/) for the installation instructions. Select the appropriate options for your system. For GPU installation, make sure to select pip + the appropriate CUDA version for your system. For recent GPUs, the latest cuda version is usually the best choice. +**Make sure to install PyTorch.** Please refer to the [official PyTorch installation](https://pytorch.org/get-started/locally/) for the installation instructions. Select the appropriate options for your system. ### 2a. Installation from PyPI This is the recommended way to install MACE. @@ -71,7 +71,6 @@ pip install mace-torch ```sh -# Clone and install MACE (and all required packages) git clone https://github.com/ACEsuit/mace.git pip install ./mace ```