OptiSCFMonitorAsWholeTibble: Form a Tibble of SCF data for each Optimization Steps

In SCFMonitor: Clear Monitor and Graphing Software Processing Gaussian .log File

Form a Tibble of SCF data for each Optimization Steps

Description

This function outputs a tibble containing the data of each rounds of SCF calculation labeled with the optimization round it's in (if it's a optimization job, otherwise it will be only 1)

Arguments

directory

A string vector describing the directory of the Gaussian log file.

Value

A list containing two elements. The first one is a tibble containing the SCF data of every rounds labeled with the optimization steps they are in. The second element is a numeric vector that refers to the SCF convergence standard.

Examples

library(readr)
library(stringr)
library(tidyselect)
library(utils)
library(dplyr)
library(tibble)

OptiSCFMonitorAsWholeTibble(SCFMonitorExample())

SCFMonitor documentation built on Sept. 18, 2024, 5:09 p.m.