From 6d5a85c3d601d8c5c59b7394dcb488bcd0c46e18 Mon Sep 17 00:00:00 2001 From: Hatem Helal Date: Mon, 13 Nov 2023 10:18:09 +0000 Subject: [PATCH] Adding citation to NeurIPS 2023 paper (#135) * Adding citation to NeurIPS 2023 paper * try fix req * workaround jaxlib 0.3 removal from pypi * update cpu install step --- README.md | 19 +++++++++++++++++-- requirements_cpu.txt | 2 +- requirements_ipu.txt | 4 ++-- setup.py | 4 ++-- 4 files changed, 22 insertions(+), 7 deletions(-) diff --git a/README.md b/README.md index a4a16803..c6a28169 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,7 @@ :red_circle: :warning: **Experimental and non-official Graphcore product** :warning: :red_circle: +[![arXiv](https://img.shields.io/badge/arXiv-2311.01135-b31b1b.svg)](https://arxiv.org/abs/2311.01135) +[![QM1B figshare+](https://img.shields.io/badge/figshare%2B-24459376-blue)](https://doi.org/10.25452/figshare.plus.24459376) [![notebook-tests](https://github.com/graphcore-research/pyscf-ipu/actions/workflows/notebooks.yaml/badge.svg)](https://github.com/graphcore-research/pyscf-ipu/actions/workflows/notebooks.yaml) [![nanoDFT CLI](https://github.com/graphcore-research/pyscf-ipu/actions/workflows/cli.yaml/badge.svg)](https://github.com/graphcore-research/pyscf-ipu/actions/workflows/cli.yaml) [![unit tests](https://github.com/graphcore-research/pyscf-ipu/actions/workflows/unittest.yaml/badge.svg)](https://github.com/graphcore-research/pyscf-ipu/actions/workflows/unittest.yaml) @@ -51,7 +53,7 @@ Additional notebooks in [notebooks](notebooks) demonstrate other aspects of the PySCF on IPU requires Python 3.8, [JAX IPU experimental](https://github.com/graphcore-research/jax-experimental), [TessellateIPU library](https://github.com/graphcore-research/tessellate-ipu) and [Graphcore Poplar SDK 3.2](https://www.graphcore.ai/downloads). -We recommend upgrading `pip` to the latest stable release to prepare your enviroment. +We recommend upgrading `pip` to the latest stable release to prepare your environment. ```bash pip install -U pip ``` @@ -59,7 +61,7 @@ pip install -U pip This project is currently under active development. For CPU simulations, we recommend installing `pyscf-ipu` from latest `main` branch as: ```bash -pip install pyscf-ipu@git+https://github.com/graphcore-research/pyscf-ipu +pip install pyscf-ipu[cpu]@git+https://github.com/graphcore-research/pyscf-ipu ``` and on IPU equipped machines: @@ -114,3 +116,16 @@ The library is built on top of the following main dependencies: | [pyscf](https://github.com/pyscf/pyscf) | Python-based Simulations of Chemistry Framework | [Apache License 2.0](https://github.com/pyscf/pyscf/blob/master/LICENSE) | | [libcint](https://github.com/sunqm/libcint/) | Open source library for analytical Gaussian integrals | [BSD 2-Clause “Simplified” License](https://github.com/sunqm/libcint/blob/master/LICENSE) | | [xcauto](https://github.com/dftlibs/xcauto) | Arbitrary order exchange-correlation functional derivatives | [MPL-2.0 license](https://github.com/dftlibs/xcauto/blob/master/LICENSE) | + + +## Cite +Please use the following citation for the pyscf-ipu project: + +``` +@inproceedings{mathiasen2023qm1b, + title={Generating QM1B with PySCF $ \_ $\{$$\backslash$text $\{$IPU$\}$$\}$ $}, + author={Mathiasen, Alexander and Helal, Hatem and Klaeser, Kerstin and Balanca, Paul and Dean, Josef and Luschi, Carlo and Beaini, Dominique and Fitzgibbon, Andrew William and Masters, Dominic}, + booktitle={Thirty-seventh Conference on Neural Information Processing Systems Datasets and Benchmarks Track}, + year={2023} +} +``` diff --git a/requirements_cpu.txt b/requirements_cpu.txt index 6dd46ad6..aef1720c 100644 --- a/requirements_cpu.txt +++ b/requirements_cpu.txt @@ -6,4 +6,4 @@ # requirements_test.txt for test-only dependencies jax==0.3.16 -jaxlib==0.3.15 +jaxlib @ https://storage.googleapis.com/jax-releases/nocuda/jaxlib-0.3.15-cp38-none-manylinux2014_x86_64.whl diff --git a/requirements_ipu.txt b/requirements_ipu.txt index 8b637332..8de65fa2 100644 --- a/requirements_ipu.txt +++ b/requirements_ipu.txt @@ -4,6 +4,6 @@ # requirements_core.txt for core runtime configuration # requirements_cpu.txt for cpu backend configuration # requirements_test.txt for test-only dependencies -jax @ https://github.com/graphcore-research/jax-experimental/releases/download/jax-v0.3.16-ipu-beta3-sdk3/jax-0.3.16%2Bipu-py3-none-any.whl -jaxlib @ https://github.com/graphcore-research/jax-experimental/releases/download/jax-v0.3.16-ipu-beta3-sdk3/jaxlib-0.3.15%2Bipu.sdk320-cp38-none-manylinux2014_x86_64.whl +jax@https://github.com/graphcore-research/jax-experimental/releases/download/jax-v0.3.16-ipu-beta3-sdk3/jax-0.3.16+ipu-py3-none-any.whl +jaxlib@https://github.com/graphcore-research/jax-experimental/releases/download/jax-v0.3.16-ipu-beta3-sdk3/jaxlib-0.3.15+ipu.sdk320-cp38-none-manylinux2014_x86_64.whl tessellate-ipu@git+https://github.com/graphcore-research/tessellate-ipu.git@main diff --git a/setup.py b/setup.py index 2ff36da6..a7f6c4bb 100644 --- a/setup.py +++ b/setup.py @@ -41,8 +41,8 @@ def remove_comments(line: str): "License :: OSI Approved :: Apache Software License", "Programming Language :: Python :: 3", ], - install_requires=install_requires + cpu_requires, - extras_require={"ipu": ipu_requires, "test": test_requires}, + install_requires=install_requires, + extras_require={"cpu": cpu_requires, "ipu": ipu_requires, "test": test_requires}, python_requires=">=3.8", packages=["pyscf_ipu"], entry_points={"console_scripts": ["nanoDFT=pyscf_ipu.nanoDFT:main"]},