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Tests and examples for NEB and IRC were updated #209

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hjnpark wants to merge 1 commit into leeping:master from hjnpark:master

+6,739 −2,176

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hjnpark commented Nov 14, 2024 •

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The tested and supported engines are shown below.

No parallelization

	Psi4	QChem	TeraChem	Gaussian
NEB	O	O	O	O
IRC	O	O	O	O

With Work Queue or Bigchem

	Psi4	QChem	TeraChem	Gaussian
NEB	O	O	O	X
IRC	O	O	O	X

Other changes:

Minor changes were made in IRC_step() in optimize.py to improve verbose prints.
This line was deleted because line 1244 repeats it.
Made minor changes to prepare.py to improve readability.
There are no IRC tests with Bigchem or Work Queue, as they are already covered in test_hessian.py.
Python 3.13 was added to test-pip.yml.
Typo is fixed in Gaussian engine.

hjnpark force-pushed the master branch from b4261e4 to 5d0efe5 Compare

November 15, 2024 21:22


          NEB and IRC tests and examples were updated

b8a17f1

hjnpark force-pushed the master branch from caee5ee to b8a17f1 Compare

November 15, 2024 21:42

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