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matthew-hennefarth

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Commits on Aug 21, 2024

• Fix `examples/dft/31-xc_value_on_grid.py` (#2376)

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Commits on Aug 5, 2024

• Use `self.ci` if set for mcscf (#2342)

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• Save CI coefficients for mixed Solver SA CASSCF to Chkfile (#2349)

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Commits on Apr 15, 2024

• fix

  

  matthew-hennefarth

  authored and

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  committed
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Commits on Feb 5, 2024

• SA-CASSCF Nonadiabatic Coupling Vectors (#2046)

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Commits on Jul 13, 2023

• fix xc token parse (#1788)

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Commits on Jun 13, 2023

• Fix C warnings (#1745)

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Commits on Mar 3, 2023

• BOMD Cleanup and Maxwell-Boltzmann Velocity Distribution (#1308)

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Commits on Dec 12, 2022

• fix due to float precision on arccos function of beta

  

  matthew-hennefarth

  authored and

  fishjojo

  committed
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Commits on Jun 8, 2022

• Merge branch 'pyscf:master' into bomd

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  authored
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• minor fix in example in __init__

  matthew-hennefarth

  committed
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• implemented callback feature for BOMD

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  committed
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Commits on Jun 7, 2022

• Merge branch 'bomd' of github.com:matthew-hennefarth/pyscf into bomd

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  committed
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• Merge branch 'pyscf:master' into bomd

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  authored
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• minor change to logging statement

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  committed
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Commits on Jun 6, 2022

• updated test to use setUpModule and remove redundant stdout closing

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• updated copywrite and remove the double closing of output file in test

  matthew-hennefarth

  committed
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• fixed some minor output error for energy and trajectory

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Commits on Jun 3, 2022

• fixed flake problem

  matthew-hennefarth

  committed
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• some updates for the docs

  matthew-hennefarth

  committed
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• made example more reasonable

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  committed
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Commits on Jun 2, 2022

• fix to flake8

  matthew-hennefarth

  committed
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• added simple example with initial velocity

  matthew-hennefarth

  committed
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• added simple example, and fixed tests

  matthew-hennefarth

  committed
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• flake8 standardization

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  committed
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• Merge branch 'bomd' of github.com:matthew-hennefarth/pyscf into bomd

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  committed
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• update doc strings for functions

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  committed
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• Merge branch 'pyscf:master' into bomd

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Commits on May 20, 2022

• added doc string for base class

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  committed
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• tidied up the tests

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  committed
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• Merge branch 'bomd' of github.com:matthew-hennefarth/pyscf into bomd

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  committed
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• merging

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  committed
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• Merge branch 'bomd' of github.com:matthew-hennefarth/pyscf into bomd

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  committed
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• fix

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  committed
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• testing

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  committed
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