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prima

PRIMA is a package for solving general nonlinear optimization problems without using derivatives. It provides the reference implementation for Powell's derivative-free optimization methods, i.e., COBYLA, UOBYQA, NEWUOA, BOBYQA, and LINCOA. PRIMA means Reference Implementation for Powell's methods with Modernization and Amelioration, P for Powell.

Language:FortranBSD-3-Clause304 2 84

basis_set_exchange

A repository for quantum chemistry basis sets

Language:PythonBSD-3-Clause154 15 196

qp2

Quantum Package : a programming environment for wave function methods

Language:FortranAGPL-3.069 15 35

AutoSolvate

Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules

Language:PythonBSD-3-Clause48 4 15

KinBot

Automated reaction pathway search for gas-phase molecules

Language:PythonNOASSERTION46 9 35

eomccgen

Automatic equation of motion coupled cluster generator

Language:Mathematica15 30

PIPPy

Fits potentials to permutationally invariant polynomials (PIPs)

Language:FortranApache-2.04 50