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Merge pull request #197 from StollLab/bump_python_version
Update python version dependency to include Python 3.13
2 parents 3285828 + ee0c10f commit c8d0645

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‎README.md‎

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</p>
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| **UPDATES** |
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|---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|
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| 2025.02.17 : Check out our new examples for trajectory analysis [Example_12](https://stolllab.github.io/chiLife/gallery/12-Analyzing_MD_Simulations.html) and using OpenMM for repacking [Example_13](https://stolllab.github.io/chiLife/gallery/13-OpenMM_Score_Function.html). |
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| **UPDATES** |
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|--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------|
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| 2025.07.10 : chilife now supported for Python 3.13 |
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| 2025.02.17 : Check out our new example for trajectory analysis [Example_12](https://stolllab.github.io/chiLife/gallery/12-Analyzing_MD_Simulations.html) and using OpenMM for repacking [Example_13](https://stolllab.github.io/chiLife/gallery/13-OpenMM_Score_Function.html).|
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| 2024.12.26 : Changes to the "energy funciton" backend. forcefield, forgive factors, etc should all be parts of the energy function now, and not parts of a rotamer library Checkout [Example_07](https://stolllab.github.io/chiLife/gallery/13-OpenMM_Score_Function.html) |
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| 2024.08.15 : chiLife 1.0 released! |
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| 2024.08.15 : chiLife can now be used to create arbitrary peptides with natural and NCAAs. Checkout the `make_peptide` function. |
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| 2024.08.15 : chiLife can make NCAA structures from smiles. Checkout `smiles2residue`. Note: Requires RDKit to be installed. |
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| chiLife now supports arbitrary backbone attachments including DNA and RNA labels and more! |
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| 2024.08.15 : chiLife 1.0 released! |
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| 2024.08.15 : chiLife can now be used to create arbitrary peptides with natural and NCAAs. Checkout the `make_peptide` function. |
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| 2024.08.15 : chiLife can make NCAA structures from smiles. Checkout `smiles2residue`. Note: Requires RDKit to be installed. |
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| chiLife now supports arbitrary backbone attachments including DNA and RNA labels and more! |
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‎pyproject.toml‎

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@@ -7,7 +7,7 @@ authors=[{name = 'Maxx Tessmer', email='mhtessmer@gmail.com'},
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{name = 'Stefan Stoll', email='stst@uw.edu'}]
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keywords=['Spin-label', 'EPR', 'DEER', 'PELDOR', 'Side-chain']
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dynamic = ["version"]
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requires-python = ">= 3.8,<3.13"
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requires-python = ">= 3.8,<3.14"
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dependencies = ['numpy>=1.23.0',
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'scipy>=1.6.3',
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'matplotlib>=3.3.4',

‎src/chilife/MolSysIC.py‎

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for i, op in zip(idx, self._chain_operators[idx]):
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for start, stop in self._chain_segs:
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current_mx, current_ori = ic_mx(*cart_coords[i, start:start+3])
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mx = self.chain_operators[start]['mx']
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ori = self.chain_operators[start]['ori']
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mx = op[start]['mx']
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ori = op[start]['ori']
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m2m3 = current_mx @ mx
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cart_coords[i, start:stop] = (cart_coords[i, start:stop] - current_ori) @ m2m3 + ori
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‎src/chilife/__init__.py‎

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# SpinLabel = SpinLabel.SpinLabel
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# dSpinLabel = dSpinLabel.dSpinLabel
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__version__ = '1.1.6'
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__version__ = '1.1.7'

‎tests/test_Scoring.py‎

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f = chilife.ljEnergyFunc(func)
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test = f(dSL)
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ans = np.load(f'test_data/d{func.__name__}.npy')
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np.testing.assert_almost_equal(test, ans, decimal=4)
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np.testing.assert_almost_equal(test, ans, decimal=3)
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def test_molar_gas_constant():

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