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Commits on Sep 26, 2024

• Fix CI testing (#2)

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  rjdirisio

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Commits on Sep 25, 2024

• Update excited_state.rst

  moonkp-1765386

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• Add in excited state guided DMC functionality

  

  moonkp

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Commits on Aug 2, 2022

• Update index.rst

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• Update excited_state.rst

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Commits on Jun 17, 2022

• Allowed restarts with importance sampling to work. Debugged some of the fixed node functionality

  

  moonkp

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Commits on Jan 21, 2022

• Restarting legacy pickle files is now generally not an issue, uses __setstate__

  rjdirisio

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Commits on Jan 18, 2022

• Default for fixed node

  rjdirisio

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• Add in passing timesteps to PES call for fixed node calculations.

  rjdirisio

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• Continuous weights can be added into initial structures

  rjdirisio

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Commits on Jan 13, 2022

• Add docs for fixed node

  rjdirisio

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Commits on Jan 12, 2022

• Added fixed node

  rjdirisio

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Commits on Dec 16, 2021

• Add in alternative impsamp disps for jacob

  rjdirisio

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Commits on Dec 10, 2021

• Continuous weights can be added into initial structures

  rjdirisio

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• Bug fix in restart for cont wts

  rjdirisio

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• Merge remote-tracking branch 'origin/master'

  rjdirisio

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• Add parent weight return to continuous weighting sims.

  rjdirisio

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Commits on Dec 3, 2021

• fixed typo in initial conditioner

  rjdirisio

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• Initial conditioner takes mass argument

  rjdirisio

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Commits on Nov 23, 2021

• Add in timestep monitoring for trial wfn for fixed node calculations

  rjdirisio

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Commits on Nov 22, 2021

• Add in timestep monitoring for trial wfn for fixed node calculations

  rjdirisio

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Commits on Nov 17, 2021

• Update docs

  rjdirisio

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• Use chunksize in mpi4py for more efficient pot calls.

  rjdirisio

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• Update docs to fix some typos

  rjdirisio

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• Add in a Potential Caller that directly calls a Python function rather than importing. As per mark's request

  rjdirisio

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• Add in a version of the Potential handler that can directly call Python funcitons rather than regular imports

  rjdirisio

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• Handle errors more eloquently

  rjdirisio

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• Add dipole derivative capability to harmonic analysis. This will not be documented.

  rjdirisio

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Commits on Nov 4, 2021

• Add adiabatic test

  rjdirisio

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Commits on Nov 2, 2021

• fix dmc restart after adiabatic addition

  rjdirisio

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• Formalize adiabatic DMC

  rjdirisio

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• Added adiabatic DMC functionality. Documentation pending

  rjdirisio

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Commits on Oct 28, 2021

• imp samp cont weighting bug fix, now only calc drift twice at first time step.

  rjdirisio

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Commits on Oct 21, 2021

• Fixed self._deb_desc_wt_tracker for when tracking descendant weights.

  rjdirisio

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• Changed metropolis step to be more in line with my understanding.

  rjdirisio

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