exatomic
0.6.0
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Installation
Getting Started
Development
exatomic package
Supported Software
func_log()
Subpackages
exatomic.adf package
exatomic.algorithms package
exatomic.core package
Submodules
exatomic.exa package
exatomic.gaussian package
exatomic.interfaces package
exatomic.molcas package
exatomic.nbo package
exatomic.nwchem package
exatomic.plotter package
exatomic.qchem package
exatomic.qe package
exatomic.util package
exatomic.widgets package
Submodules
exatomic
exatomic package
exatomic.core package
exatomic.core.gradient module
View page source
exatomic.core.gradient module
class
exatomic.core.gradient.
Gradient
(
*
args
,
**
kwargs
)
[source]
Bases:
DataFrame
The gradient dataframe
property
stats
property
rms_grad
property
avg_grad