From a1e1cc0cfc3d14319dddb6b702799da59ad1f407 Mon Sep 17 00:00:00 2001 From: cisert Date: Fri, 17 Dec 2021 08:29:22 +0100 Subject: [PATCH 1/2] Update links --- README.md | 2 +- delfta/download.py | 14 ++++++++++---- 2 files changed, 11 insertions(+), 5 deletions(-) diff --git a/README.md b/README.md index a15ac95..7fda10b 100644 --- a/README.md +++ b/README.md @@ -8,7 +8,7 @@ ![License: AGPL v3](https://img.shields.io/badge/License-AGPL%20v3-blue.svg) ## Overview -The DelFTa application is an easy-to-use, open-source toolbox for predicting quantum-mechanical properties of drug-like molecules. Using either ∆-learning (with a GFN2-xTB baseline) or direct-learning (without a baseline), the application accurately approximates DFT reference values (*ω*B97X-D/def2-SVP). It employs state-of-the-art E(3)-equivariant graph neural networks trained on the QMugs dataset of quantum-mechanical properties, and can predict formation and orbital energies, dipoles, Mulliken partial charges and Wiberg bond orders. See the [paper](https://chemrxiv.org/engage/chemrxiv/article-details/612faa02abeb63218cc5f6f1) for more details. +The DelFTa application is an easy-to-use, open-source toolbox for predicting quantum-mechanical properties of drug-like molecules. Using either ∆-learning (with a GFN2-xTB baseline) or direct-learning (without a baseline), the application accurately approximates DFT reference values (*ω*B97X-D/def2-SVP). It employs 3D message-passing neural networks trained on the QMugs dataset of quantum-mechanical properties, and can predict formation and orbital energies, dipoles, Mulliken partial charges and Wiberg bond orders. See the [paper](https://chemrxiv.org/engage/chemrxiv/article-details/612faa02abeb63218cc5f6f1) for more details (version 1.0.0 used in this work). ## Installation diff --git a/delfta/download.py b/delfta/download.py index ae26a75..d788ac0 100644 --- a/delfta/download.py +++ b/delfta/download.py @@ -13,7 +13,9 @@ from delfta.net_utils import DEVICE from delfta.utils import DATA_PATH, LOGGER, ROOT_PATH -DATASET_REMOTE = "https://polybox.ethz.ch/index.php/s/xIzHH8O3AMSZeAz/download" +DATASET_REMOTE = ( + "https://www.research-collection.ethz.ch/bitstream/handle/20.500.11850/520329/qmugs.tar.gz?sequence=1&isAllowed=y" +) MODELS = { "multitask_delta": "multitask_delta.pt", @@ -26,11 +28,15 @@ "wbo_direct": "wbo_direct.pt", } -MODELS_REMOTE = "https://polybox.ethz.ch/index.php/s/FqYtDgi0KkJgrrr/download" +MODELS_REMOTE = ( + "https://www.research-collection.ethz.ch/bitstream/handle/20.500.11850/520281/models.tar.gz?sequence=6&isAllowed=y" +) -UTILS_REMOTE = "https://polybox.ethz.ch/index.php/s/AhttHxXEcMHsSlM/download" +UTILS_REMOTE = ( + "https://www.research-collection.ethz.ch/bitstream/handle/20.500.11850/520281/utils.tar.gz?sequence=8&isAllowed=y" +) -TESTS_REMOTE = "https://polybox.ethz.ch/index.php/s/hF1apux3YJOre6i/download" +TESTS_REMOTE = "https://www.research-collection.ethz.ch/bitstream/handle/20.500.11850/520329/test_data.tar.gz?sequence=2&isAllowed=y" def download(src, dest): From 5b10d87dd2c1b2374d3d81c549fa8d1889c378eb Mon Sep 17 00:00:00 2001 From: cisert Date: Fri, 17 Dec 2021 09:26:26 +0100 Subject: [PATCH 2/2] Updated version numbers for conda build --- conda-recipe/meta.yaml | 2 +- setup.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/conda-recipe/meta.yaml b/conda-recipe/meta.yaml index 2e46e57..9e42e17 100644 --- a/conda-recipe/meta.yaml +++ b/conda-recipe/meta.yaml @@ -1,6 +1,6 @@ package: name: "delfta" - version: "0.8.0" + version: "1.0.0" source: path: ../ diff --git a/setup.py b/setup.py index 157a0c6..2915b94 100644 --- a/setup.py +++ b/setup.py @@ -2,7 +2,7 @@ setup( name="delfta", - version="0.8.0", + version="1.0.0", description="delfta", classifiers=["Development Status :: 2 - Pre-Alpha", "Topic :: Scientific/Engineering :: Mathematics"], keywords=[],