diff --git a/.github/workflows/deploy-pypi.yml b/.github/workflows/deploy-pypi.yml index 4ac3edbb7..37023743a 100644 --- a/.github/workflows/deploy-pypi.yml +++ b/.github/workflows/deploy-pypi.yml @@ -28,5 +28,5 @@ jobs: - name: Deploy run: | rm -rf dist/* - python setup.py bdist bdist_wheel + python setup.py sdist bdist_wheel twine upload -u zasdfgbnm-bot -p ${{secrets.zasdfgbnm_bot_pypi_password}} dist/* diff --git a/.github/workflows/deploy-test-pypi.yml b/.github/workflows/deploy-test-pypi.yml index 0f491d101..23b7866c8 100644 --- a/.github/workflows/deploy-test-pypi.yml +++ b/.github/workflows/deploy-test-pypi.yml @@ -9,7 +9,7 @@ on: - cron: '0 0 * * *' jobs: - build: + deploy-test: runs-on: ubuntu-latest strategy: @@ -29,8 +29,7 @@ jobs: pip install twine wheel - name: Deploy run: | - [ ! -z "$GITHUB_HEAD_REF" ] && exit rm -rf dist/* git tag $(date +'v%Y.%m.%d.%H.%M.%S') - python setup.py bdist bdist_wheel + python setup.py sdist bdist_wheel twine upload --repository-url https://test.pypi.org/legacy/ -u zasdfgbnm-bot -p ${{secrets.zasdfgbnm_bot_test_pypi_password}} dist/* diff --git a/.github/workflows/mypy.yml b/.github/workflows/mypy.yml index 2a43eb131..6475548d0 100644 --- a/.github/workflows/mypy.yml +++ b/.github/workflows/mypy.yml @@ -15,7 +15,7 @@ jobs: strategy: max-parallel: 4 matrix: - python-version: [3.6, 3.7, 3.8] + python-version: [3.7, 3.8] steps: - uses: actions/checkout@v1 diff --git a/.gitignore b/.gitignore index a1edc96b3..f9bb7e9b1 100644 --- a/.gitignore +++ b/.gitignore @@ -30,9 +30,6 @@ dist *.swo /download /download.tar.xz -/torchani/resources/*.info -/torchani/resources/ani-1ccx_8x -/torchani/resources/ani-2x_8x *.qdrep *.qdstrm *.zip diff --git a/README.md b/README.md index 5cd219fcb..6951812b8 100644 --- a/README.md +++ b/README.md @@ -69,7 +69,9 @@ To run the tests and examples, you must manually download a data package Please cite the following paper if you use TorchANI -* Xiang Gao, Farhad Ramezanghorbani, Olexandr Isayev, Justin S. Smith, and Adrian E. Roitberg. *TorchANI: A Free and Open Source PyTorch Based Deep Learning Implementation of the ANI Neural Network Potentials*. Journal of Chemical Information and Modeling Just Accepted Manuscript, [![DOI for Citing](https://img.shields.io/badge/DOI-10.1021%2Facs.jcim.0c00451-green.svg)](https://doi.org/10.1021/acs.jcim.0c00451) +* Xiang Gao, Farhad Ramezanghorbani, Olexandr Isayev, Justin S. Smith, and Adrian E. Roitberg. *TorchANI: A Free and Open Source PyTorch Based Deep Learning Implementation of the ANI Neural Network Potentials*. Journal of Chemical Information and Modeling 2020 60 (7), 3408-3415, [![DOI for Citing](https://img.shields.io/badge/DOI-10.1021%2Facs.jcim.0c00451-green.svg)](https://doi.org/10.1021/acs.jcim.0c00451) + +[![JCIM Cover](https://pubs.acs.org/na101/home/literatum/publisher/achs/journals/content/jcisd8/2020/jcisd8.2020.60.issue-7/jcisd8.2020.60.issue-7/20200727/jcisd8.2020.60.issue-7.largecover.jpg)](https://pubs.acs.org/toc/jcisd8/60/7) * Please refer to [isayev/ASE_ANI](https://github.com/isayev/ASE_ANI) for ANI model references. diff --git a/torchani/aev.py b/torchani/aev.py index 6765f423c..e201ef51d 100644 --- a/torchani/aev.py +++ b/torchani/aev.py @@ -3,7 +3,15 @@ from torch import Tensor import math from typing import Tuple, Optional, NamedTuple -from torch.jit import Final +import sys + +if sys.version_info[:2] < (3, 7): + class FakeFinal: + def __getitem__(self, x): + return x + Final = FakeFinal() +else: + from torch.jit import Final class SpeciesAEV(NamedTuple): diff --git a/torchani/neurochem/parse_resources.py b/torchani/neurochem/parse_resources.py index e1461b4af..3d06abe4f 100644 --- a/torchani/neurochem/parse_resources.py +++ b/torchani/neurochem/parse_resources.py @@ -1,9 +1,8 @@ import os import io import requests -import glob import zipfile -import shutil +from distutils import dir_util from pathlib import Path @@ -18,13 +17,13 @@ def parse_neurochem_resources(info_file_path): resource_path = os.path.join(torchani_dir, 'resources/') local_dir = os.path.expanduser('~/.local/torchani/') - if os.path.isfile(os.path.join(resource_path, info_file_path)): - # No action needed if the info file can be located in the default path + if os.stat(os.path.join(resource_path, info_file_path)).st_size != 0: + # No action needed if the info file located in the default path is not zero-sized pass elif os.path.isfile(os.path.join(local_dir, info_file_path)): - # if the info file is not located in the default path, ~/.local/torchani - # is tried as an alternative + # if a non-zero sized info file is not located in the default path, + # ~/.local/torchani is tried as an alternative resource_path = local_dir else: @@ -40,18 +39,19 @@ def parse_neurochem_resources(info_file_path): resource_res = requests.get(url) resource_zip = zipfile.ZipFile(io.BytesIO(resource_res.content)) try: + # by default try to extract inside resources and overwrite the + # zero sized files resource_zip.extractall(resource_path) except PermissionError: + # if this fails then files are extracted in ~/.local/torchani resource_zip.extractall(local_dir) resource_path = local_dir - files = glob.glob(os.path.join(resource_path, extracted_name, "resources", "*")) - for f in files: - try: - shutil.move(f, resource_path) - except shutil.Error: - pass - shutil.rmtree(os.path.join(resource_path, extracted_name)) + # copy all files inside the extracted directory and remove + # the directory itself + source = os.path.join(resource_path, extracted_name, "resources") + dir_util.copy_tree(source, resource_path) + dir_util.remove_tree(os.path.join(resource_path, extracted_name)) else: raise ValueError('File {0} could not be found either in {1} or {2}\n' 'It is also not one of the supported builtin info files:' diff --git a/torchani/resources/ani-1ccx_8x.info b/torchani/resources/ani-1ccx_8x.info new file mode 100644 index 000000000..e69de29bb diff --git a/torchani/resources/ani-1ccx_8x/rHCNO-5.2R_16-3.5A_a4-8.params b/torchani/resources/ani-1ccx_8x/rHCNO-5.2R_16-3.5A_a4-8.params new file mode 100644 index 000000000..e69de29bb diff --git a/torchani/resources/ani-1ccx_8x/sae_linfit.dat b/torchani/resources/ani-1ccx_8x/sae_linfit.dat new file mode 100644 index 000000000..e69de29bb diff --git a/torchani/resources/ani-1ccx_8x/train b/torchani/resources/ani-1ccx_8x/train new file mode 100644 index 000000000..e69de29bb diff --git a/torchani/resources/ani-1ccx_8x/train0/cost.dat b/torchani/resources/ani-1ccx_8x/train0/cost.dat new file mode 100644 index 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