Search Results for "open-shell" - Page 24
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Showing 2179 open source projects for "open-shell"
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Toastpp
Forward and inverse modelling in optical tomography
Toast++ is a C++ software package for modelling light transport in scattering media using the finite element method. It allows 3D reconstruction of absorption and scattering distributions inside an object from boundary measurements of light transmission, using steady state, time domain or frequency domain information. Matlab and Python bindings exist for ease of use and fast prototyping. -
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GMES
GMES is a free Python package for FDTD electromagnetic simulations.
GMES is a free finite-difference time-domain (FDTD) simulation Python package developed at GIST to model photonic devices. Its features include simulation in 1D, 2D, and 3D Cartesian coordinates, distributed memory parallelism on any system supporting the MPI standard, portable to any Unix-like system, variuos dispersive ε(ω) models, CPML absorbing boundaries and/or Bloch-periodic boundary conditions, and arbitrary material and source distributions. GMES officially stands for GIST... -
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Biskit is a python library for structural bioinformatics research. It simplifies the analysis of macromolecular structures, protein complexes, and molecular dynamics trajectories and offers a platform for the rapid integration of external programs. PLEASE NOTE: The Biskit source code as well as any later releases are now hosted on https://github.com/graik/biskit The sourceforge repo is only kept here for reference.
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FAST Simulations
An Open source Analysis and SImulation Toolbox for Fuel Cells
...Derivative works of FAST-FC include FC-APOLLO which is a forked branch of this project intended to capture the code state at the exit of the funded DOE project. FAST-FC is the open and active community branch. FAST-FC is developed and maintained by the original creator and developer, David B. Harvey. Features of FAST-fc include transport of gases and liquids, multi-step reaction kinetics, transient and steady state operation for performance and durability, and scalable dimensionality from 1D - 3D domains. ... -
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Buildes
A designer’s program for describing parts of the building
Buildes is an integrated development environment that assists the user in creating building information. It reads a text (session) file from which it compiles the information. It then allows the user to browse, analyze and export the resulting building knowledge. The compilation system is written in pure Python. The building components created are rendered in PythonOCC. The GUI is written using PyQt. -
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forest01
Automatic delineation of forest borderlines
Forest01 is a tool for the automatic mapping of forest based on Airborne Laser Scanner data. The forest mapping is performed by means of quantitative criteria typical of forest definitions, namely minimum threshold for the height of trees, canopy cover, forest area size and width. -
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pyhard2, control hardware from python
An object-oriented framework for the development of instrument drivers
pyhard2 is an object-oriented framework to help in the development of instrument drivers. pyhard2 is proposed as an alternative to LabVIEW. Emphasis is given on serial drivers but the framework can be used with any socket. The source also contains the implementation of a PID controller and a setpoint ramp generator. The instrument drivers may further be incorporated in a GUI, using, e.g. PyQt or PySide. Threading is automatically taken care of. Furthermore, generic GUI (called... -
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LGTmate
Lateral Gene Transfer utility
LGTmate is a simple and powerful bioinformatic software tool to identify lateral gene transfer events and contaminants in Eukaryotic proteomes. It is available as a GUI or command-line application, with no dependencies and no installation required. -
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ProtPOS
Prediction of PROTtein Preferred Orientation on a Surface
ProtPOS is a self-contained, lightweight, and easy-to-use software package for predicting the preferred orientation of protein on a given surface upon initial adsorption. It searches quickly for the low energy protein poses in all translational and rotational degrees of freedom of the protein with respect to the surface using particle swarm optimization. Each successful run returns the lowest energy orientation of the protein on the surface in PDB format, which is readily used for MD... -
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LA HERRAMIENTA CASE DEVSON-UD ES UN APLICATIVO CREADO COMO PRODUCTO FINAL DEL TRABAJO DE GRADO "HERRAMIENTA CASE PARA LA GENERACIÓN DE CÓDIGO JSON" DE LA UNIVERSIDAD DISTRITAL FRANCISCO JOSÉ DE CALDAS. SUS OBJETIVOS PRINCIPALES SON:PERMITIR MODELAR ESTRUCTURAS DE DATOS, GENERAR CÓDIGO JSON Y ADAPTARSE A ALGUNOS MOTORES EXISTENTES DE BASES DE DATOS TANTO RELACIONALES COMO NOSQL.
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f90lafg
Diffraction related calculations in Fortran 2003
full snapshots of CRYSFML code and parts of SXTALSOFT code -
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minepy
Maximal Information-based Nonparametric Exploration
The minepy homepage has moved to http://minepy.readthedocs.io. The download page is now at https://github.com/minepy/minepy/releases. -
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Lute Tablature Toolkit for Gamera
Optical Music Recognition for Tablature Notations
A toolkit for the optical recognition of 16th century lute tablature prints. It is based on and requires the Gamera document image analysis framework (http://gamera.sf.net). -
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Gamera is a framework for the creation of structured document analysis applications by domain experts. It combines a programming library with GUI tools for the training and interactive development of recognition systems.
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orbkit (Moved to Github)
A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum
PLEASE NOTE ORBKIT HAS BEEN MOVED TO https://github.com/orbkit/orbkit orbkit is a parallel Python program package for post-processing wave function data extracted from output files of MOLPRO (Molden File Format), TURBOMOLE (AOMix file format), GAMESS-US, PROAIMS/AIMPAC (wfn/wfx file format), and Gaussian (Output File and Formatted Checkpoint File) output files. Futhermore, an interface to cclib, a parser for quantum chemical logfiles, is provided. If you use orbkit in your work,... -
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LipidXplorer is an uniqe software to identify lipids from high to low resolution mass spectra.
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RDKit
Open-Source Cheminformatics and Machine Learning
A collection of cheminformatics and machine-learning software written in C++ and Python. NOTE: the RDKit source code and downloads are now in github: https://github.com/rdkit/rdkit The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java. Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in relational database and retrieved via substructure and... -
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Pyclamp
A Python package used to extract and analyse electrophysiological data
Pyclamp is Python package used to extract and analyse electrophysiological data. A graphical user interface has been developed to allow a user to run the pack- age without requiring any knowledge of Python code. Presently, Pyclamp is designed to perform very specific forms of analysis on evoked synaptic responses: Data analysis (under development) : This is a highly user-interactive en-vironment that can be used to discriminate synaptic events, obtain various measures of their kinetics... -
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finFoil is an application to help amateur surfboard fin makers foil their fins properly. All downloads are moved to https://finfoil.io Check out the homepage for the latest news and tutorials: https://finfoil.io hrobeers
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Py3DN
Morphometric analysis and visualization of the 3D structure of neurons
...The application was developed in Python and uses Blender (an open source program) to produce detailed 3D representations of raw and processed data. Py3DN is described in the paper: Aguiar P et al, "Versatile morphometric analysis and visualization of the three-dimensional structure of neurons", Neuroinformatics, 2013, 11(4):393-403 doi: 10.1007/s12021-013-9188-z -
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lxnstack
A program to align and stack astronomical images.
Lxnstack is a program designed to align and stack astronomical images (both planetary and deep-sky). The features of latest version are: * Several stacking methods (average, median, sigma-clipping, ...) * Two automatic align method: align-points; phase correlation, * One manual align method. * sub-pixel precision (0.1 pixel for phase correlation and 0.01 pixel for manual alignment). * Automatic image derotation. * FITS file support (by installing the python2 package... -
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Python library to perform electronic structure calculations with tight binding models in different types of lattices and different dimensionalities. It allows to include different terms in the Hamiltonian as sublattice, exchange field or magnetic field. Provides functions to calculate different Green functions, band structure, density of states, transport using Landauer formula, topological invariants, etc.
