psdi-data-conversion 0.1.1__tar.gz → 0.1.2__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/PKG-INFO +1 -1
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/app.py +18 -4
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/.gitignore +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/CHANGELOG.md +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/CONTRIBUTING.md +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/LICENSE +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/README.md +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/__init__.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/bin/LICENSE_ATOMSK +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/bin/LICENSE_C2X +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/bin/linux/atomsk +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/bin/linux/c2x +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/bin/mac/atomsk +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/bin/mac/c2x +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/constants.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/converter.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/converters/__init__.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/converters/atomsk.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/converters/base.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/converters/c2x.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/converters/openbabel.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/database.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/dist.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/file_io.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/log_utility.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/main.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/scripts/atomsk.sh +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/scripts/c2x.sh +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/security.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/content/accessibility.htm +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/content/convert.htm +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/content/convertato.htm +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/content/convertc2x.htm +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/content/documentation.htm +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/content/download.htm +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/content/feedback.htm +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/content/header-links.html +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/content/index-versions/header-links.html +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/content/index-versions/psdi-common-footer.html +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/content/index-versions/psdi-common-header.html +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/content/psdi-common-footer.html +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/content/psdi-common-header.html +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/content/report.htm +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/data/data.json +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/colormode-toggle-dm.svg +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/colormode-toggle-lm.svg +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/psdi-icon-dark.svg +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/psdi-icon-light.svg +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/psdi-logo-darktext-simple.png +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/psdi-logo-darktext.png +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/psdi-logo-lighttext-simple.png +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/psdi-logo-lighttext.png +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/social-logo-bluesky-black.svg +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/social-logo-bluesky-white.svg +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/social-logo-instagram-black.svg +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/social-logo-instagram-white.svg +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/social-logo-linkedin-black.png +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/social-logo-linkedin-white.png +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/social-logo-mastodon-black.svg +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/social-logo-mastodon-white.svg +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/social-logo-x-black.svg +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/social-logo-x-white.svg +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/social-logo-youtube-black.png +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/social-logo-youtube-white.png +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/ukri-epsr-logo-darktext.png +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/ukri-epsr-logo-lighttext.png +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/ukri-logo-darktext.png +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/img/ukri-logo-lighttext.png +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/javascript/accessibility.js +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/javascript/common.js +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/javascript/convert.js +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/javascript/convert_common.js +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/javascript/convertato.js +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/javascript/convertc2x.js +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/javascript/data.js +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/javascript/format.js +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/javascript/load_accessibility.js +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/javascript/psdi-common.js +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/javascript/report.js +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/styles/format.css +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/static/styles/psdi-common.css +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/templates/index.htm +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/testing/__init__.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/testing/constants.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/testing/conversion_callbacks.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/testing/conversion_test_specs.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/testing/gui.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/testing/utils.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/psdi_data_conversion/utils.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/pyproject.toml +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/scripts/setup_bin.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/1ARJ.mmcif +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/1NE6.mmcif +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/5a9z-assembly1.cif +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/Fapatite.ins +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/aceticacid.mol +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/benzyne.molden +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/caffeine-smi.tar +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/caffeine-smi.tar.gz +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/caffeine-smi.zip +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/caffeine.inchi +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/ch3cl-esp.cub +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/cyclopropane_err.mol +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/ethanol.xyz +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/fullRhinovirus.pdb +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/hemoglobin.pdb +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/nacl.cif +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/nacl.mol +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/aceticacid.log.txt +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/aceticacid.mol2 +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/caffeine-2D-fastest.xyz +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/caffeine-3D-best.xyz +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/caffeine.smi +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/caffeine.xyz +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/caffeine_a_in.smi +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/caffeine_a_in_kx_f4_l5_out.smi +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/caffeine_a_in_kx_f4_out.smi +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/caffeine_a_in_kx_out.smi +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/caffeine_a_in_x_out.smi +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/hemoglobin_Atomsk.xyz +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/hemoglobin_c2x.xyz +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/nacl.log +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/nacl.mol +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/quartz_OB.cif +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/quartz_OB.log.txt +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/quartz_atomsk.cif +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/quartz_atomsk.log.txt +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/standard_test.inchi +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/xyz_files-mol.zip +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/output/xyz_files.log.txt +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/periodic_dmol3.outmol +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/quartz.xyz +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/quartz_err.xyz +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/test_data/standard_test.cdxml +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/tests/gui/gui_test.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/tests/python/cli_test.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/tests/python/converter_test.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/tests/python/database_test.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/tests/python/dist_test.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/tests/python/file_io_test.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/tests/python/logging_test.py +0 -0
- {psdi_data_conversion-0.1.1 → psdi_data_conversion-0.1.2}/tests/python/security_test.py +0 -0
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Metadata-Version: 2.4
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Name: psdi_data_conversion
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Version: 0.1.
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Version: 0.1.2
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Summary: Chemistry file format conversion service, provided by PSDI
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Project-URL: Homepage, https://data-conversion.psdi.ac.uk/
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Project-URL: Documentation, https://psdi-uk.github.io/psdi-data-conversion/
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@@ -30,7 +30,9 @@ from psdi_data_conversion.database import get_format_info
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from psdi_data_conversion.file_io import split_archive_ext
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from psdi_data_conversion.main import print_wrap
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# Env var for the SHA of the latest commit
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# Env var for the tag and SHA of the latest commit
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TAG_EV = "TAG"
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TAG_SHA_EV = "TAG_SHA"
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SHA_EV = "SHA"
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# Env var for whether this is a production release or development
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"""Get the SHA of the last commit
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"""
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# Get the tag of the latest commit
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ev_tag = os.environ.get(TAG_EV)
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if ev_tag:
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tag = ev_tag
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# This bash command calls `git tag` to get a sorted list of tags, with the most recent at the top, then uses
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out_bytes = run(cmd, shell=True, capture_output=True).stdout
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tag = str(out_bytes.decode()).strip()
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except Exception:
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print("ERROR: Could not determine most recent tag. Error was:\n" + format_exc(),
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file=sys.stderr)
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tag = ""
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# Get the SHA associated with this tag
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ev_tag_sha = os.environ.get(TAG_SHA_EV)
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if ev_tag_sha:
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tag: str | None = ev_tag_sha
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cmd = f"git show {tag}" + " | head -n 1 | gawk '{print($2)}'"
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out_bytes = run(cmd, shell=True, capture_output=True).stdout
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except Exception:
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print("ERROR: Could not determine most recent tag. Error was:\n" + format_exc(),
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print("ERROR: Could not determine SHA for most recent tag. Error was:\n" + format_exc(),
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tag = ""
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