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6 changes: 3 additions & 3 deletions .github/workflows/devel.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -13,18 +13,18 @@ jobs:
max-parallel: 9
fail-fast: false
matrix:
python-version: ["3.10", "3.11", "3.12"]
python-version: ["3.12", "3.13", "3.14"]
platform:
- { name: "linux", os: "ubuntu-latest", shell: "bash -l {0}" }
- { name: "macos", os: "macos-latest", shell: "bash -l {0}" }
exclude:
# Exclude all but the latest Python from macOS
- platform:
{ name: "macos", os: "macos-latest", shell: "bash -l {0}" }
python-version: "3.10"
python-version: "3.12"
- platform:
{ name: "macos", os: "macos-latest", shell: "bash -l {0}" }
python-version: "3.11"
python-version: "3.13"
environment:
name: ghostly-build
defaults:
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2 changes: 1 addition & 1 deletion .github/workflows/main.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -16,7 +16,7 @@ jobs:
max-parallel: 9
fail-fast: false
matrix:
python-version: ["3.10", "3.11", "3.12"]
python-version: ["3.12", "3.13", "3.14"]
platform:
- { name: "linux", os: "ubuntu-latest", shell: "bash -l {0}" }
- { name: "macos", os: "macos-latest", shell: "bash -l {0}" }
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6 changes: 3 additions & 3 deletions .github/workflows/pr.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -12,18 +12,18 @@ jobs:
max-parallel: 9
fail-fast: false
matrix:
python-version: ["3.10", "3.11", "3.12"]
python-version: ["3.12", "3.13", "3.14"]
platform:
- { name: "linux", os: "ubuntu-latest", shell: "bash -l {0}" }
- { name: "macos", os: "macos-latest", shell: "bash -l {0}" }
exclude:
# Exclude all but the latest Python from macOS
- platform:
{ name: "macos", os: "macos-latest", shell: "bash -l {0}" }
python-version: "3.10"
python-version: "3.12"
- platform:
{ name: "macos", os: "macos-latest", shell: "bash -l {0}" }
python-version: "3.11"
python-version: "3.13"
environment:
name: ghostly-build
defaults:
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1 change: 1 addition & 0 deletions CHANGELOG.md
Original file line number Diff line number Diff line change
Expand Up @@ -9,6 +9,7 @@ Changelog
* Fixed ``--stiffen-rotamers`` placing the minimum of every stiffened dihedral at 0 degrees (cis), which eclipsed the ghosts with the anchor and stacked multiple ghosts on the same bridge. The minimum is now the dihedral angle measured in the end state where the ghosts are physical [#19](https://github.com/OpenBioSim/ghostly/pull/19).
* Added ``--single-well-anchors`` and ``--k-single-well`` to replace surviving anchor dihedrals with a single-well cosine potential whose minimum is the geometry of the end state where the ghost is physical. Multi-well anchors, e.g. the n=2 term of a dummy hydrogen on a carbonyl oxygen, can trap ghosts in an alternative well at intermediate lambda, giving hysteresis between independently equilibrated windows. Anchors with zero force constants or an ill-defined reference dihedral are left unchanged. (Default: False, 5 kcal/mol) [#19](https://github.com/OpenBioSim/ghostly/pull/19).
* Record the options used for each modification in a ``ghostly_options`` property on each modified molecule, and raise an error when modifying a system that has already been modified, unless ``--force`` is used. Forced modifications are applied on top of the existing ones [#20](https://github.com/OpenBioSim/ghostly/pull/20).
* Added support for Python 3.13 and 3.14, and dropped support for Python 3.10 and 3.11.

[2026.2.0](https://github.com/openbiosim/ghostly/compare/2026.1.0...2026.2.0) - Sep 2026
----------------------------------------------------------------------------------------
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2 changes: 1 addition & 1 deletion pixi.toml
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@ channels = ["conda-forge", "openbiosim/label/dev"]
platforms = ["linux-64", "linux-aarch64", "osx-arm64", "win-64"]

[dependencies]
python = ">=3.10"
python = ">=3.12"
loguru = "*"

[target.linux-64.dependencies]
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2 changes: 1 addition & 1 deletion pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -9,7 +9,7 @@ authors = [
]
description = "Ghost atom bonded modifications for alchemical free energy simulations"
readme = "README.md"
requires-python = ">=3.8"
requires-python = ">=3.12"
license = {text = "GPL-3.0-or-later"}
dynamic = ["version"]

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