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Commits on Nov 11, 2025

• Merge pull request #229 from jvalegre/jv_branch

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• 1. Fix CSEARCH pytests

  jvalegre

  committed
  4b4ec62

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• 1. Update pip with MORFEUS 0.8

  jvalegre

  committed
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Commits on Nov 7, 2025

• 1. Debug CREST with 3D inputs

  jvalegre

  committed
  6bd9fec

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Commits on Nov 6, 2025

• 1. Fixing [atom] bug in qdescp_atoms

  jvalegre

  committed
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Commits on Oct 25, 2025

• 1. Sonnet refactor qcorr.py

  jvalegre

  committed
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• 1. Sonnet refactor qcorr_utils.py

  jvalegre

  committed
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• 1. Adding failed json for AQMEasy

  jvalegre

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• 1. Sonnet refactor utils.py

  jvalegre

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• 1. Sonnet refactor cmin.py

  jvalegre

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• 1. Sonnet refactor filter.py

  jvalegre

  committed
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• 1. Adding geom pytests

  jvalegre

  committed
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• 1. Third Sonnet refactor CREST

  jvalegre

  committed
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Commits on Oct 24, 2025

• 1. Second Sonnet refactor CREST

  jvalegre

  committed
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• 1. First Sonnet refactor CREST

  jvalegre

  committed
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Commits on Oct 23, 2025

• 1. Sonnet refactor of csearch-templates.py

  jvalegre

  committed
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Commits on Oct 22, 2025

• 1. Sonnet refactor of csearch-utils.py

  jvalegre

  committed
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• 1. Sonnet refactor of csearch-base.py

  jvalegre

  committed
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Commits on Oct 21, 2025

• 1. Refactor QDESCP, 2. Refactor QPREP, 3. Update numpy n pandas

  jvalegre

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Commits on Oct 19, 2025

• 1. Hotfix QCORR

  jvalegre

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• 1. Update qprep to v2

  jvalegre

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• 1. Updating qcorr pytests

  jvalegre

  committed
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• 1. Update pytests qdescp and qcorr

  jvalegre

  committed
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Commits on Oct 16, 2025

• 1. Update csearch pytests

  jvalegre

  committed
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Commits on Oct 14, 2025

• 1. Updating pytests for QDESCP

  jvalegre

  committed
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Commits on Oct 13, 2025

• 1.Fixing repro in qdescp, 2. Fixing valence issues in rdkit 2025

  jvalegre

  committed
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Commits on Oct 12, 2025

• 1. Update auto_pattern() and rdkit version

  jvalegre

  committed
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Commits on Oct 11, 2025

• 1. Refactor with Sonnet

  jvalegre

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Commits on Oct 10, 2025

• Merge pull request #228 from ddgunizar/jv_branch

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Commits on Oct 8, 2025

• 1. QDESCP fixes and importlib

  ddgunizar

  committed
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Commits on Oct 4, 2025

• 1. QDESCP fixes

  ddgunizar

  committed
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Commits on Sep 13, 2025

• 1. Local morfeus descps only run for atom matches

  jvalegre

  committed
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• 1. Add morfeus-xtb descps, 2. Major QDESCP refactor

  jvalegre

  committed
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Commits on Aug 8, 2025

• Merge pull request #224 from jvalegre/jv_branch

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• 1. Fixing multithreading

  jvalegre

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