search

psi-rking / optking

optking: A molecular geometry optimization program
BSD 3-Clause "New" or "Revised" License
20 stars 14 forks source link

Update README.md #40

Closed AlexHeide closed 4 years ago

AlexHeide commented 4 years ago

Adds some simple examples for running optking to the README

@psi-rking if you want to add or change some things. Please do

codecov[bot] commented 4 years ago

Codecov Report

Merging #40 into master will decrease coverage by 0.04%. The diff coverage is n/a.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #40      +/-   ##
==========================================
- Coverage   79.77%   79.73%   -0.05%     
==========================================
  Files          33       33              
  Lines        4505     4505              
==========================================
- Hits         3594     3592       -2     
- Misses        911      913       +2
Impacted Files Coverage Δ
optking/IRCfollowing.py 95.42% <0%> (-1.15%) :arrow_down:

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update 7119c50...b57e75c. Read the comment docs.