UWPRG / plumitas

A Python package to improve the accessibility and reproducibility of enhanced sampling simulations
MIT License
14 stars 8 forks source link

Generate input #16

Closed anotherjoshsmith closed 6 years ago

anotherjoshsmith commented 6 years ago

Add function to generate plumed.dat file from python dictionary. Eventually, the dictionary should be created with an interactive GUI to reduce the chance for operator error and expedite the setup process.

coveralls commented 6 years ago

Pull Request Test Coverage Report for Build 43


Totals Coverage Status
Change from base Build 40: 1.7%
Covered Lines: 399
Relevant Lines: 443

💛 - Coveralls