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adapt for QCSchema v2 and Python v3.14#341

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marvinfriede merged 6 commits intodftd4:mainfrom
loriab:qcsk_v2_adapt
Mar 26, 2026
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adapt for QCSchema v2 and Python v3.14#341
marvinfriede merged 6 commits intodftd4:mainfrom
loriab:qcsk_v2_adapt

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@loriab loriab commented Mar 21, 2026 •
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Here's an adaptation for QCSchema v2 and to finally allow Python 3.14. It shouldn't break any existing working environments. Please let me know if you'd like any changes. (It's a little easier to read with whitespace diff suppressed.)

  • removed an old pkg_resources that was failing py312 and replaced with a setuptools call.
  • Like for dftd3, there's no change in deps for py<=312, but I added installing a pre-release QCElemental for 313 and 314. Tests are parametrized for QCSchema v1 and v2, and both the qcschema.py module and the tests are tolerant to whatever qcel is available. So, as shown below, py314 runs QCSchema v2 only (pydantic doesn't allow v1 to be instantiated) and skips v1, py313 runs both, and py312- runs only v1 and skips v2.

py312

test_qcschema.py::test_energy_r2scan_d4[1] <- ../../../../../opt/hostedtoolcache/Python/3.12.13/x64/lib/python3.12/site-packages/dftd4/test_qcschema.py PASSED [ 52%]
test_qcschema.py::test_energy_r2scan_d4[2] <- ../../../../../opt/hostedtoolcache/Python/3.12.13/x64/lib/python3.12/site-packages/dftd4/test_qcschema.py SKIPPED [ 54%]
test_qcschema.py::test_energy_r2scan_d4s[1] <- ../../../../../opt/hostedtoolcache/Python/3.12.13/x64/lib/python3.12/site-packages/dftd4/test_qcschema.py PASSED [ 56%]
test_qcschema.py::test_energy_r2scan_d4s[2] <- ../../../../../opt/hostedtoolcache/Python/3.12.13/x64/lib/python3.12/site-packages/dftd4/test_qcschema.py SKIPPED [ 58%]

py313

test_qcschema.py::test_energy_r2scan_d4[1] <- ../../../../../opt/hostedtoolcache/Python/3.13.12/x64/lib/python3.13/site-packages/dftd4/test_qcschema.py PASSED [ 52%]
test_qcschema.py::test_energy_r2scan_d4[2] <- ../../../../../opt/hostedtoolcache/Python/3.13.12/x64/lib/python3.13/site-packages/dftd4/test_qcschema.py PASSED [ 54%]
test_qcschema.py::test_energy_r2scan_d4s[1] <- ../../../../../opt/hostedtoolcache/Python/3.13.12/x64/lib/python3.13/site-packages/dftd4/test_qcschema.py PASSED [ 56%]
test_qcschema.py::test_energy_r2scan_d4s[2] <- ../../../../../opt/hostedtoolcache/Python/3.13.12/x64/lib/python3.13/site-packages/dftd4/test_qcschema.py PASSED [ 58%]

py314

test_qcschema.py::test_energy_r2scan_d4[1] <- ../../../../../opt/hostedtoolcache/Python/3.14.3/x64/lib/python3.14/site-packages/dftd4/test_qcschema.py SKIPPED [ 52%]
test_qcschema.py::test_energy_r2scan_d4[2] <- ../../../../../opt/hostedtoolcache/Python/3.14.3/x64/lib/python3.14/site-packages/dftd4/test_qcschema.py PASSED [ 54%]
test_qcschema.py::test_energy_r2scan_d4s[1] <- ../../../../../opt/hostedtoolcache/Python/3.14.3/x64/lib/python3.14/site-packages/dftd4/test_qcschema.py SKIPPED [ 56%]
test_qcschema.py::test_energy_r2scan_d4s[2] <- ../../../../../opt/hostedtoolcache/Python/3.14.3/x64/lib/python3.14/site-packages/dftd4/test_qcschema.py PASSED [ 58%]

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codecov bot commented Mar 21, 2026 •
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Codecov Report

❌ Patch coverage is 97.84173% with 3 lines in your changes missing coverage. Please review.
✅ Project coverage is 65.59%. Comparing base (6cb449a) to head (6050b56).
⚠️ Report is 49 commits behind head on main.

Files with missing lines Patch % Lines
python/dftd4/test_qcschema.py 97.08% 3 Missing ⚠️
Additional details and impacted files 
@@             Coverage Diff             @@
##             main     #341       +/-   ##
===========================================
+ Coverage   41.13%   65.59%   +24.46%     
===========================================
  Files          33       20       -13     
  Lines        2966     1459     -1507     
  Branches     1347      214     -1133     
===========================================
- Hits         1220      957      -263     
+ Misses       1005      350      -655     
+ Partials      741      152      -589

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@loriab loriab mentioned this pull request Mar 21, 2026
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@loriab loriab marked this pull request as ready for review March 22, 2026 08:44
@loriab loriab mentioned this pull request Mar 22, 2026
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marvinfriede
marvinfriede reviewed Mar 26, 2026
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@marvinfriede marvinfriede merged commit b388c96 into dftd4:main Mar 26, 2026
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@marvinfriede marvinfriede mentioned this pull request Mar 26, 2026
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@loriab loriab deleted the qcsk_v2_adapt branch March 26, 2026 15:45
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