Package: SCFMonitor
Title: Clear Monitor and Graphing Software Processing Gaussian .log
        File
Version: 0.3.5
Authors@R: 
    person("Pengjun", "Guo", , "pengjun.guo@outlook.com", role = c("aut", "cre"),
           comment = c(ORCID = "0009-0007-2717-0519"))
Description: Self-Consistent Field(SCF) calculation method is one of the most important steps in the calculation methods of quantum chemistry. Ehrenreich, H., & Cohen, M. H. (1959). <doi:10.1103/PhysRev.115.786> However, the most prevailing software in this area, 'Gaussian''s SCF convergence process is hard to monitor, especially while the job is still running, causing researchers difficulty in knowing whether the oscillation has started or not, wasting time and energy on useless configurations or abandoning the jobs that can actually work. M.J. Frisch, G.W. Trucks, H.B. Schlegel et al. (2016). <https://gaussian.com> 'SCFMonitor' enables 'Gaussian' quantum chemistry calculation software users to easily read the 'Gaussian' .log files and monitor the SCF convergence and geometry optimization process with little effort and clear, beautiful, and clean outputs. It can generate graphs using 'tidyverse' to let users check SCF convergence and geometry optimization processes in real-time. The software supports processing .log files remotely using with rbase::url(). This software is a suitcase for saving time and energy for the researchers, supporting multiple versions of 'Gaussian'.
Maintainer: Pengjun Guo <pengjun.guo@outlook.com>
License: MIT + file LICENSE
Encoding: UTF-8
RoxygenNote: 7.3.2
Depends: R (>= 2.10)
Imports: readr, stringr, tidyselect, dplyr, tibble, utils, ggplot2,
        tidyr, magrittr
URL: https://github.com/AzuleneG/SCFMonitor
BugReports: https://github.com/AzuleneG/SCFMonitor/issues
NeedsCompilation: no
Packaged: 2024-09-18 08:48:46 UTC; admin
Author: Pengjun Guo [aut, cre] (<https://orcid.org/0009-0007-2717-0519>)
Repository: CRAN
Date/Publication: 2024-09-18 14:00:05 UTC
Built: R 4.6.0; ; 2026-04-30 03:04:43 UTC; unix
