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Removed the quality keyword for geometry convergence criteria #133

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Feb 13, 2024
Merged

Removed the quality keyword for geometry convergence criteria #133

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30 changes: 11 additions & 19 deletions src/tcutility/job/ams.py
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Original file line number Diff line number Diff line change
Expand Up @@ -16,7 +16,7 @@ class AMSJob(Job):
def __init__(self, *args, **kwargs):
super().__init__(*args, **kwargs)
self.single_point()
self.geometry_convergence('Good')
self.geometry_convergence()

def __str__(self):
return f'{self._task}({self._functional}/{self._basis_set}), running in {os.path.join(os.path.abspath(self.rundir), self.name)}'
Expand Down Expand Up @@ -104,28 +104,20 @@ def vibrations(self, enable: bool = True, NegativeFrequenciesTolerance: float =
self.settings.input.ams.PESPointCharacter.NegativeFrequenciesTolerance = NegativeFrequenciesTolerance
self.settings.input.ams.NormalModes.ReScanFreqRange = '-10000000.0 10.0'

def geometry_convergence(self, quality: str = None, gradients: float = 1e-5, energy: float = 1e-5, step: float = 1e-2):
def geometry_convergence(self, gradients: float = 1e-5, energy: float = 1e-5, step: float = 1e-2, stress: float = 5e-4):
'''
Set the convergence criteria for the geometry optimization.

Args:
quality: convergence criteria preset. Must be one of [``VeryBasic``, ``Basic``, ``Normal``, ``Good``, ``VeryGood``].
Default ``None`` will not use a threshold. If it is given, it will overwrite the other arguments.
gradients: the convergence criteria for the gradients during geometry optimizations. Defaults to 1e-5.
energy: the convergence criteria for the energy during geometry optimizations. Defaults to 1e-5.
step: the convergence criteria for the step-size during geometry optimizations. Defaults to 1e-2.
'''
if quality:
allowed_qualities = ['verybasic', 'basic', 'normal', 'good', 'verygood']
if quality.lower() not in [q.lower() for q in allowed_qualities]:
log.error(f'Argument "quality" must be one of {allowed_qualities}, not {quality}')
raise
self.settings.input.ams.GeometryOptimization.Convergence.Quality = quality
else:
self.settings.input.ams.GeometryOptimization.Convergence.Quality = 'Custom'
self.settings.input.ams.GeometryOptimization.Convergence.Gradients = gradients
self.settings.input.ams.GeometryOptimization.Convergence.Energy = energy
self.settings.input.ams.GeometryOptimization.Convergence.Step = step
gradients: the convergence criteria for the gradients during geometry optimizations. Defaults to ``1e-5``.
energy: the convergence criteria for the energy during geometry optimizations. Defaults to ``1e-5``.
step: the convergence criteria for the step-size during geometry optimizations. Defaults to ``1e-2``.
stress: the convergence criteria for the stress-energy per atom during geometry optimizations. Defaults to ``5e-4``
'''
self.settings.input.ams.GeometryOptimization.Convergence.Gradients = gradients
self.settings.input.ams.GeometryOptimization.Convergence.Energy = energy
self.settings.input.ams.GeometryOptimization.Convergence.Step = step
self.settings.input.ams.GeometryOptimization.Convergence.StressEnergyPerAtom = stress

def charge(self, val: int):
'''
Expand Down
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