Improve ESM support in Node.js

Make potprox a ESM-typed Node.js package (CommonJS is also supported just as before).

Update dev. dependencies

Rebuild the project with updated dev. dependencies.

Update dev. dependencies

This release brings no changes in source code, just an update of dev. dependencies to fix potential vulnerabilities.

Make tree shaking possible

Make tree shaking possible for potprox when it’s used as an ES module.

⚠️ This release introduces breaking changes:

• The module doesn’t provide the default export anymore, so you will need to import it either this way:

  import * as potprox from "./dist/potprox.min.mjs";

  or more selectively (which, BTW, makes tree shaking possible):

  import {Morse, Rydberg} from "./dist/potprox.min.mjs";

• The potprox.utils object was removed. Its methods (points and rSqr) are now the methods of a potential instance.

Point generator

• Implement the helper utility method potprox.utils.points() to generate points of a potential function.
• Provide ES module version of potprox for production usage.
• Revise and update dev dependencies.

v0.5.1

• Add a static type property to identify potentials easier.
• Add the r0 property to the LennardJones class.
• Add a metadata comment to the browser version of the module.
• Exclude some stuff from the installed package.

Coefficient of determination & convergence factors

• Implement a method potprox.utils.rSqr to calculate the coefficient of determination.
• Add an option for altering approximation settings.

v0.4.1

Minor fixes in README

Varshni potential (III)

The Varshni potential (III) class implementation.

exp-6 potential

The modified Buckingham potential (the exp-6 potential) class implementation.