94 skills found · Page 2 of 4
CrawfordGroup / PyccPyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
QChASM / AaronTools.pyPython tools for automating routine tasks encountered when running quantum chemistry computations.
erik-menke / AnalyticalProjectsA series of jupyter notebooks to help chemistry students learn python for analytical chemistry
IvanChernyshov / NistChemPyPython API for NIST Chemistry WebBook
SebWouters / QC DMETQC-DMET: a python implementation of density matrix embedding theory for ab initio quantum chemistry
VeloxChem / VeloxChemVeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectroscopies from response theory.
Ianiusha / Uselfuls Scriptspython scripts useful to users of computational chemistry software
sandialabs / SpitfireSpitfire is a Python/C++ library for constructing tabulated chemistry models and solving differential equations.
givgramacho / CERN Quantum Computing CourseQuantum computing is one the most promising new trends in information processing. In this course, we will introduce from scratch the basic concepts of the quantum circuit model (qubits, gates and measures) and use them to study some of the most important quantum algorithms and protocols, including those that can be implemented with a few qubits (BB84, quantum teleportation, superdense coding...) as well as those that require multi-qubit systems (Deutsch-Jozsa, Grover, Shor..). We will also cover some of the most recent applications of quantum computing in the fields of optimization and simulation (with special emphasis on the use of quantum annealing, the quantum approximate optimization algorithm and the variational quantum eigensolver) and quantum machine learning (for instance, through the use of quantum support vector machines and quantum variational classifiers). We will also give examples of how these techniques can be used in chemistry simulations and high energy physics problems. The focus of the course will be on the practical aspects of quantum computing and on the implementation of algorithms in quantum simulators and actual quantum computers (as the ones available on the IBM Quantum Experience and D-Wave Leap). No previous knowledge of quantum physics is required and, from the mathematical point of view, only a good command of basic linear algebra is assumed. Some familiarity with the python programming language would be helpful, but is not required either.
sebotic / Cdk PywrapperA Python wrapper for the Chemistry Development Kit (CDK)
ajz34 / PyCrawfordProgProjCrawford's Quantum Chemistry Exercises by Python approach
oscarbranson / CbsystPython module for calculating carbon and boron solution chemistry.
Abravene / Python Notebooks For Physical ChemistryInteractive Python Notebooks for Physical Chemistry
pythoninchemistry / Intro Python ChemistsAn open-source, online textbook introducing Python programming to chemistry students
DrDaveShaw / INCHEM PyThe INdoor CHEMical model in Python (INCHEM-Py) is an open source and accessible box-model built to give researchers deeper insight into the chemical mechanisms behind indoor air chemistry.
jwallen / ChemPyA chemistry toolkit for Python
rxn4chemistry / Rxn ChemutilsChemistry-related Python utilities used in the RXN universe
vinayak2019 / Python Quantum Chemistry IntroductoryThe files used for Series: Quantum chemistry calculations with python
microsoft / Aiida PyscfAiiDA plugin for the Python-based Simulations of Chemistry Framework (PySCF)
ekwan / CctkPython-based library for working with computational chemistry files
