Support pickling of calculators with Ctilde basis sets

[pmrv]

Pull Request Template

Description of Changes

Extends the pickle support from the pickle branch (ICAMS#99) to calculators built from Ctilde potentials, not just B-basis ones.

• PyACECalculator.__reduce__ previously always called self.basis.to_BBasisConfiguration(), which only exists on ACEBBasisSet, so pickling a calculator loaded from an .ace/.yace potential failed. The reducer now branches on the basis type: B-basis potentials are still dumped as a full BBasisConfiguration (portable across machines and directories), while ACECTildeBasisSet objects are passed through directly, relying on the native pickle support already present in their pybind11 bindings. Ctilde basis sets cannot be converted back to a B-basis representation, so a pass-through is the only option there.
• Constructor kwargs (recursive_evaluator, recursive, gamma_lower_bound, etc.) are now preserved across the round trip via a module-level _unpickle_calculator helper, so e.g. a recursive Ctilde evaluator is restored as such instead of falling back to the defaults.
• Drops the stale todict() state from the reduce tuple, which previously leaked the original basis_set parameter (e.g. a file name) into the unpickled instance's __dict__ (the pop result was discarded).

Checklist

• Code is well-documented.
• All tests have been run and passed.
• Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

• The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
• The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

---

🤖 Generated with Claude Code

https://claude.ai/code/session_01BHj67uGNHN5bMH7LPoCR1J

---

Generated by Claude Code

[pmrv]

also test .yace file from the tests direction

run a minimization of the dimer to test a few more forces/energies for consistency.

[pmrv]

Pull Request Template

Description of Changes

Extends the pickle support from the pickle branch (ICAMS#99) to calculators built from Ctilde potentials, not just B-basis ones.

• PyACECalculator.__reduce__ previously always called self.basis.to_BBasisConfiguration(), which only exists on ACEBBasisSet, so pickling a calculator loaded from an .ace/.yace potential failed. The reducer now branches on the basis type: B-basis potentials are still dumped as a full BBasisConfiguration (portable across machines and directories), while ACECTildeBasisSet objects are passed through directly, relying on the native pickle support already present in their pybind11 bindings. Ctilde basis sets cannot be converted back to a B-basis representation, so a pass-through is the only option there.
• Constructor kwargs (recursive_evaluator, recursive, gamma_lower_bound, etc.) are now preserved across the round trip via a module-level _unpickle_calculator helper, so e.g. a recursive Ctilde evaluator is restored as such instead of falling back to the defaults.
• Drops the stale todict() state from the reduce tuple, which previously leaked the original basis_set parameter (e.g. a file name) into the unpickled instance's __dict__ (the pop result was discarded).

Checklist

• Code is well-documented.
• All tests have been run and passed.
• Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

• The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
• The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

---

🤖 Generated with Claude Code

https://claude.ai/code/session_01BHj67uGNHN5bMH7LPoCR1J

---

Generated by Claude Code

[pmrv]

also test .yace file from the tests direction

run a minimization of the dimer to test a few more forces/energies for consistency.

[pmrv]

Pull Request Template

Description of Changes

Extends the pickle support from the pickle branch (ICAMS#99) to calculators built from Ctilde potentials, not just B-basis ones.

• PyACECalculator.__reduce__ previously always called self.basis.to_BBasisConfiguration(), which only exists on ACEBBasisSet, so pickling a calculator loaded from an .ace/.yace potential failed. The reducer now branches on the basis type: B-basis potentials are still dumped as a full BBasisConfiguration (portable across machines and directories), while ACECTildeBasisSet objects are passed through directly, relying on the native pickle support already present in their pybind11 bindings. Ctilde basis sets cannot be converted back to a B-basis representation, so a pass-through is the only option there.
• Constructor kwargs (recursive_evaluator, recursive, gamma_lower_bound, etc.) are now preserved across the round trip via a module-level _unpickle_calculator helper, so e.g. a recursive Ctilde evaluator is restored as such instead of falling back to the defaults.
• Drops the stale todict() state from the reduce tuple, which previously leaked the original basis_set parameter (e.g. a file name) into the unpickled instance's __dict__ (the pop result was discarded).

Checklist

• Code is well-documented.
• All tests have been run and passed.
• Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

• The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
• The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

---

🤖 Generated with Claude Code

https://claude.ai/code/session_01BHj67uGNHN5bMH7LPoCR1J

---

Generated by Claude Code

[pmrv]

also test .yace file from the tests direction

run a minimization of the dimer to test a few more forces/energies for consistency.

[pmrv]

Pull Request Template

Description of Changes

Extends the pickle support from the pickle branch (ICAMS#99) to calculators built from Ctilde potentials, not just B-basis ones.

• PyACECalculator.__reduce__ previously always called self.basis.to_BBasisConfiguration(), which only exists on ACEBBasisSet, so pickling a calculator loaded from an .ace/.yace potential failed. The reducer now branches on the basis type: B-basis potentials are still dumped as a full BBasisConfiguration (portable across machines and directories), while ACECTildeBasisSet objects are passed through directly, relying on the native pickle support already present in their pybind11 bindings. Ctilde basis sets cannot be converted back to a B-basis representation, so a pass-through is the only option there.
• Constructor kwargs (recursive_evaluator, recursive, gamma_lower_bound, etc.) are now preserved across the round trip via a module-level _unpickle_calculator helper, so e.g. a recursive Ctilde evaluator is restored as such instead of falling back to the defaults.
• Drops the stale todict() state from the reduce tuple, which previously leaked the original basis_set parameter (e.g. a file name) into the unpickled instance's __dict__ (the pop result was discarded).

Checklist

• Code is well-documented.
• All tests have been run and passed.
• Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

• The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
• The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

---

🤖 Generated with Claude Code

https://claude.ai/code/session_01BHj67uGNHN5bMH7LPoCR1J

---

Generated by Claude Code

[pmrv]

also test .yace file from the tests direction

run a minimization of the dimer to test a few more forces/energies for consistency.

[pmrv]

Pull Request Template

Description of Changes

Extends the pickle support from the pickle branch (ICAMS#99) to calculators built from Ctilde potentials, not just B-basis ones.

• PyACECalculator.__reduce__ previously always called self.basis.to_BBasisConfiguration(), which only exists on ACEBBasisSet, so pickling a calculator loaded from an .ace/.yace potential failed. The reducer now branches on the basis type: B-basis potentials are still dumped as a full BBasisConfiguration (portable across machines and directories), while ACECTildeBasisSet objects are passed through directly, relying on the native pickle support already present in their pybind11 bindings. Ctilde basis sets cannot be converted back to a B-basis representation, so a pass-through is the only option there.
• Constructor kwargs (recursive_evaluator, recursive, gamma_lower_bound, etc.) are now preserved across the round trip via a module-level _unpickle_calculator helper, so e.g. a recursive Ctilde evaluator is restored as such instead of falling back to the defaults.
• Drops the stale todict() state from the reduce tuple, which previously leaked the original basis_set parameter (e.g. a file name) into the unpickled instance's __dict__ (the pop result was discarded).

Checklist

• Code is well-documented.
• All tests have been run and passed.
• Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

• The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
• The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

---

🤖 Generated with Claude Code

https://claude.ai/code/session_01BHj67uGNHN5bMH7LPoCR1J

---

Generated by Claude Code

[pmrv]

also test .yace file from the tests direction

run a minimization of the dimer to test a few more forces/energies for consistency.

[pmrv]

Pull Request Template

Description of Changes

Extends the pickle support from the pickle branch (ICAMS#99) to calculators built from Ctilde potentials, not just B-basis ones.

• PyACECalculator.__reduce__ previously always called self.basis.to_BBasisConfiguration(), which only exists on ACEBBasisSet, so pickling a calculator loaded from an .ace/.yace potential failed. The reducer now branches on the basis type: B-basis potentials are still dumped as a full BBasisConfiguration (portable across machines and directories), while ACECTildeBasisSet objects are passed through directly, relying on the native pickle support already present in their pybind11 bindings. Ctilde basis sets cannot be converted back to a B-basis representation, so a pass-through is the only option there.
• Constructor kwargs (recursive_evaluator, recursive, gamma_lower_bound, etc.) are now preserved across the round trip via a module-level _unpickle_calculator helper, so e.g. a recursive Ctilde evaluator is restored as such instead of falling back to the defaults.
• Drops the stale todict() state from the reduce tuple, which previously leaked the original basis_set parameter (e.g. a file name) into the unpickled instance's __dict__ (the pop result was discarded).

Checklist

• Code is well-documented.
• All tests have been run and passed.
• Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

• The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
• The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

---

🤖 Generated with Claude Code

https://claude.ai/code/session_01BHj67uGNHN5bMH7LPoCR1J

---

Generated by Claude Code

[pmrv]

also test .yace file from the tests direction

run a minimization of the dimer to test a few more forces/energies for consistency.

[pmrv]

Pull Request Template

Description of Changes

Extends the pickle support from the pickle branch (ICAMS#99) to calculators built from Ctilde potentials, not just B-basis ones.

• PyACECalculator.__reduce__ previously always called self.basis.to_BBasisConfiguration(), which only exists on ACEBBasisSet, so pickling a calculator loaded from an .ace/.yace potential failed. The reducer now branches on the basis type: B-basis potentials are still dumped as a full BBasisConfiguration (portable across machines and directories), while ACECTildeBasisSet objects are passed through directly, relying on the native pickle support already present in their pybind11 bindings. Ctilde basis sets cannot be converted back to a B-basis representation, so a pass-through is the only option there.
• Constructor kwargs (recursive_evaluator, recursive, gamma_lower_bound, etc.) are now preserved across the round trip via a module-level _unpickle_calculator helper, so e.g. a recursive Ctilde evaluator is restored as such instead of falling back to the defaults.
• Drops the stale todict() state from the reduce tuple, which previously leaked the original basis_set parameter (e.g. a file name) into the unpickled instance's __dict__ (the pop result was discarded).

Checklist

• Code is well-documented.
• All tests have been run and passed.
• Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

• The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
• The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

---

🤖 Generated with Claude Code

https://claude.ai/code/session_01BHj67uGNHN5bMH7LPoCR1J

---

Generated by Claude Code

[pmrv]

also test .yace file from the tests direction

run a minimization of the dimer to test a few more forces/energies for consistency.

[pmrv]

Pull Request Template

Description of Changes

Extends the pickle support from the pickle branch (ICAMS#99) to calculators built from Ctilde potentials, not just B-basis ones.

• PyACECalculator.__reduce__ previously always called self.basis.to_BBasisConfiguration(), which only exists on ACEBBasisSet, so pickling a calculator loaded from an .ace/.yace potential failed. The reducer now branches on the basis type: B-basis potentials are still dumped as a full BBasisConfiguration (portable across machines and directories), while ACECTildeBasisSet objects are passed through directly, relying on the native pickle support already present in their pybind11 bindings. Ctilde basis sets cannot be converted back to a B-basis representation, so a pass-through is the only option there.
• Constructor kwargs (recursive_evaluator, recursive, gamma_lower_bound, etc.) are now preserved across the round trip via a module-level _unpickle_calculator helper, so e.g. a recursive Ctilde evaluator is restored as such instead of falling back to the defaults.
• Drops the stale todict() state from the reduce tuple, which previously leaked the original basis_set parameter (e.g. a file name) into the unpickled instance's __dict__ (the pop result was discarded).

Checklist

• Code is well-documented.
• All tests have been run and passed.
• Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

• The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
• The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

---

🤖 Generated with Claude Code

https://claude.ai/code/session_01BHj67uGNHN5bMH7LPoCR1J

---

Generated by Claude Code

[pmrv]

also test .yace file from the tests direction

run a minimization of the dimer to test a few more forces/energies for consistency.