Related papers: The Python-based Simulations of Chemistry Framewor…
Physical reservoir computing (PRC) is a computing framework that harnesses the intrinsic dynamics of physical systems for computation. It offers a promising energy-efficient alternative to traditional von Neumann computing for certain…
PyMembrane is a software package for simulating liquid and elastic membranes using a discretisation of the continuum description based on unstructured triangulated two-dimensional meshes embedded in three-dimensional space. The package is…
Tunneling ionization is at the core of strong-field and attosecond science. In this paper, we present PyStructureFactor - a general Python code towards the calculation of the structure factor in the tunneling ionization rate of common…
In this paper, we introduce Pysimfrac, a open-source python library for generating 3-D synthetic fracture realizations, integrating with fluid simulators, and performing analysis. Pysimfrac allows the user to specify one of three fracture…
PyPartMC is a Pythonic interface to PartMC, a stochastic, particle-resolved aerosol model implemented in Fortran. Both PyPartMC and PartMC are free, libre, and open-source. PyPartMC reduces the number of steps and mitigates the effort…
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a…
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of…
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation,…
FEniCS Mechanics is a Python package to facilitate computational mechanics simulations. The Python library dolfin, from the FEniCS Project, is used to formulate and numerically solve the problem in variational form. The general balance laws…
Probabilistic programming (PP) allows flexible specification of Bayesian statistical models in code. PyMC3 is a new, open-source PP framework with an intutive and readable, yet powerful, syntax that is close to the natural syntax…
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…
The purpose of this paper is to show how existing scientific software can be parallelized using a separate thin layer of Python code where all parallel communication is implemented. We provide specific examples on such layers of code, and…
Computer algebra systems play an important role in science as they facilitate the development of new theoretical models. The resulting symbolic equations are often implemented in a compiled programming language in order to provide fast and…
$\textit{Pymc-learn}$ is a Python package providing a variety of state-of-the-art probabilistic models for supervised and unsupervised machine learning. It is inspired by $\textit{scikit-learn}$ and focuses on bringing probabilistic machine…
\textsc{Pykat} is a Python package which extends the popular optical interferometer modelling software \textsc{Finesse}. It provides a more modern and efficient user interface for conducting complex numerical simulations, as well as…
QC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model problems. It follows a modular design that facilitates…
Calysto Scheme is written in Scheme in Continuation-Passing Style, and converted through a series of correctness-preserving program transformations into Python. It has support for standard Scheme functionality, including call/cc, as well as…
PySLSQP is a seamless interface for using the SLSQP algorithm from Python. It wraps the original SLSQP Fortran code sourced from the SciPy repository and provides a host of new features to improve the research utility of the original…
We present the Foundational Cryptography Framework (FCF) for developing and checking complete proofs of security for cryptographic schemes within a proof assistant. This is a general-purpose framework that is capable of modeling and…
PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…