Merge pull request #75 from josejimenezluna/update_links

Updated links
josejimenezluna · Dec 17, 2021 · 9436031 · 9436031
2 parents 6d2a06e + 5b10d87
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diff --git 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/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/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):

diff --git 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=[],