v1.0alpha

That is the first release of overreact, still alpha, but very functional. A manuscript about it is in preparation, but a Zenodo DOI will soon be available for citations.

overreact is licensed under the MIT license (#12).

You can read the documentation at https://geem-lab.github.io/overreact-docs/.

Some notable features

• Well-tested thermodynamics (#5, #7, #17, #25, #64, abb2417)
  • Automatic support of molecular symmetries (#8, #62)
  • Automatic inversion of small imaginary frequencies, with a warning (#50)
  • Direct bias adjustment of computed free energies for fitting concentration profiles (#13)
• Thoroughly tested (#45, #53, #54, #57)
• Good command-line interface (#41, #47, #66, #67, #73)
  • Detailed description of results (#36, #37, #38, #51, #56)
• Stable numerical integration of the reaction ODE system (#48, #55, #68, #69)
  • Support for fixing concentration in chemical kinetic models (#14, #74)
• Good documentation (#49, #83, #87)
• Semantic versioning (#43)