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Commits on Nov 15, 2024

• NEB and IRC tests and examples were updated

  hjnpark

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Commits on Mar 15, 2024

• pull from lpw/master

  hjnpark

  committed
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Commits on Mar 8, 2024

• The images can be aligned before the NEB calculation. Terachem qmmm error for NEB is fixed.

  hjnpark

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Commits on Nov 5, 2023

• Change .in -> .tcin in some command.sh files

  leeping

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Commits on Sep 14, 2023

• pulled leeping/master to hjnpark/master

  hjnpark

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Commits on Sep 10, 2023

• Free Work Queue object; modify tests

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Commits on Sep 6, 2023

• CFOUR examples and documentation; QUICK fix

  leeping

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Commits on Jul 10, 2023

• IRC step-size varies more conservatively. Its step quality criteria is same as the TS optimization.

  hjnpark

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Commits on Jul 5, 2023

• IRC step in optimizer.step() is fixed. IRC test needs to be added

  hjnpark

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• IRC is now handled with optimize.Optimizer()

  hjnpark

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Commits on May 29, 2023

• minor change in neb.py

  hjnpark

  committed
  308466e

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• neb output is modified

  hjnpark

  committed
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• neb logger.info() fixed, now printing logo and citation

  hjnpark

  committed
  1c88508

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• neb step quality is now determined from both energy and gradient

  hjnpark

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  05c855b

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• neb.py and internal.py were cleaned. test_neb.py was added.

  hjnpark

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• NEB examples were added

  hjnpark

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Commits on May 28, 2023

• Zip and remove a few things

  leeping

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• Finished organization

  leeping

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Commits on May 26, 2023

• Organized up to psb3-qmmm-meci

  leeping

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• plot-performance.py takes input files; organized backward up to sialyl-lewis-x

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• Working on cleaning up regression tests

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Commits on Jan 18, 2023

• Move water6_ASE-XTB files into 1-simple-examples subdirectory

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• Minor corrections and remove extra print

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Commits on Jan 17, 2023

• Changed the extension for QUICK input

  akhilshajan

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Commits on Jan 16, 2023

• Added a example with final result from geomeTRIC using QUICK

  akhilshajan

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Commits on Jan 11, 2023

• Extra digits in coordinate writing; read gradient from Gaussian .fchk file

  leeping

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Commits on Oct 10, 2022

• Update latest.yaml to include ase and xtb-python with other pkgs.

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Commits on Oct 4, 2022

• execution of water6 example with XTB through ASE

  stenczelt

  committed
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• output of water6 ASE example now

  stenczelt

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• ASE example added for 6-water

  stenczelt

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Commits on Sep 9, 2022

• Speed up terachem test and expand coverage in molecule.py and nifty.py

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• Add PSB3 MECI unit test and some others

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Commits on Aug 31, 2022

• Change how one test is run

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Commits on Aug 13, 2022

• A bit o' reorganization

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Commits on Aug 11, 2022

• Updating documentation

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