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Python Binding Packages - #2

Merged

zachcran merged 41 commits into

masterfrom

python_packages

Feb 4, 2026

Merged

Python Binding Packages#2
zachcran merged 41 commits into
masterfrom
python_packages

Commits on Oct 7, 2025
- Current progress (see full commit message for details)
  zachcran
  committed
  6cd2074
- Add depends_on() 'when' kwarg to pluginplay
  zachcran
  committed
  df0cc88
- Merge branch 'master' into python_packages
  zachcran
  committed
  6700810
Commits on Oct 13, 2025
- Add dependency on numpy for the build tests to pass
  zachcran
  committed
  40f4bff
- prefix.lib64 does not properly get loaded in the PYTHONPATH
  zachcran
  committed
  7111cea
Commits on Oct 21, 2025
- python conditional depends_on statements; decouple python version
  jwaldrop107
  committed
  b233a11
Commits on Oct 23, 2025
- Require pybind >= 3.0
  zachcran
  committed
  b443bcf
- various updates to packages
  jwaldrop107
  committed
  6c0aa1f
- add dependencies for FriendZone
  jwaldrop107
  committed
  730cd19
- remove reference to unused variant in NUX
  jwaldrop107
  committed
  8131721
Commits on Oct 28, 2025
- molssi dependencies
  jwaldrop107
  committed
  b39493a
- molssi patches
  jwaldrop107
  committed
  4d1305f
- FriendZone deps patch
  jwaldrop107
  committed
  0f14c5c
Commits on Oct 29, 2025
- FriendZone and NWX updates
  jwaldrop107
  committed
  055e8e3
Commits on Nov 3, 2025
- Add base class for NWChemEx Python-only packages
  zachcran
  committed
  221f997
- Progress on switching friendzone and nwchemex packages to PythonPackage
  zachcran
  committed
  e8656e2
Commits on Nov 4, 2025
- remove stale references to experimental features
  jwaldrop107
  committed
  25cfac1
Commits on Nov 10, 2025
- FriendZon and NWX updates; some cleaning on various packages
  jwaldrop107
  committed
  f68ef5e
Commits on Nov 12, 2025
- Python is default
  jwaldrop107
  committed
  430e541
Commits on Nov 14, 2025
- update FriendZone
  jwaldrop107
  committed
  611dfe0
Commits on Nov 20, 2025
- remove cxx standard from NWChemExBaseCXX
  jwaldrop107
  committed
  6af16e3
Commits on Nov 21, 2025
- dependency updates; checksum update for qcengine
  jwaldrop107
  committed
  41ab705
Commits on Nov 24, 2025
- ChemCache: Add minimum version constraint to py-requests
  zachcran
  committed
  184edc1
Commits on Nov 25, 2025
- Remove stale FriendZone version
  jwaldrop107
  committed
  d7258b7
Commits on Dec 15, 2025
- Fix nested double quotes issue
  zachcran
  committed
  f957c32
Commits on Jan 26, 2026
Commits on Jan 27, 2026
- Add Apache-2.0 license, license header yaml file, and run pre-commit
  zachcran
  committed
  c73b3cc
- Add version tagging and pull request format check workflows
  zachcran
  committed
  1715472
- Add description for QCElemental
  zachcran
  committed
  e1e27c9
- Remove template headers for QCEngine and QCElemental packages
  zachcran
  committed
  c857f16
- Remove debug statements
  zachcran
  committed
  b88cd9b
- Remove old TODO
  zachcran
  committed
  cea6afe
- Fix incorrect 'define_from_pkg.variant()' call
  zachcran
  committed
  2c3fc29
Commits on Jan 28, 2026
- Remove old _package.py files
  zachcran
  committed
  7d7aa37
Commits on Feb 3, 2026
- Pin numpy dependency to v1.x for SCF
  zachcran
  committed
  7963d35
- Add nwchemex stack environment file for further development and testing
  zachcran
  committed
  600c8ec
- Add basic development/testing steps to the README
  zachcran
  committed
  d17c925

Commits

Commits on Oct 7, 2025

Commits on Oct 13, 2025

Commits on Oct 21, 2025

Commits on Oct 23, 2025

Commits on Oct 28, 2025

Commits on Oct 29, 2025

Commits on Nov 3, 2025

Commits on Nov 4, 2025

Commits on Nov 10, 2025

Commits on Nov 12, 2025

Commits on Nov 14, 2025

Commits on Nov 20, 2025

Commits on Nov 21, 2025

Commits on Nov 24, 2025

Commits on Nov 25, 2025

Commits on Dec 15, 2025

Commits on Jan 26, 2026

Commits on Jan 27, 2026

Commits on Jan 28, 2026

Commits on Feb 3, 2026