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Showing 15 open source projects for "python code"
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WavePacket (C++/Python)
Time-dependent simulation of open and closed quantum systems
Note: This package has been superseded by a Python-only package. See https://github.com/ulflor/wavepacket for the follow-up project. WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics of distinguishable particles. It can be used to solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations. Optionally accounting for the interaction with external electric fields within the semiclassical... -
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Avogadro
An intuitive molecular editor and visualization tool
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture. -
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KherveFitting
Fit X-ray Photoelectron Spectroscopy (XPS) and XAS data
KherveFitting is a full featured XPS, XAS and Raman fitting software for Windows & macOS that is simple and easy to use. KherveFitting can open Excel files (.xlsx) or import/convert .vms, .avg, .kal, .spe (Thermo, Kratos, Specs, Scienta, Omicron, Phi) files into Excel format. 5 background types available: Tougaard, Shirley, Smart, Adaptive Smart. Various peak fitting models: Product and Sum of Gaussian and Lorentzian (GL & SGL), Voigt, Asymmetric Lorentzian (LA), Doniac-Sunjic (G*DS) and... -
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Argo
ARGO is a program for analysis of electronic structure calculations
...This choice symbolizes the pursuit of making the best use of quantum chemical calculation results. ARGO facilitates the analysis of results obtained from quantum chemistry codes, specifically Gaussian. This task is achieved through a set of Python scripts. Our code is freely available throughout the academic community with the ambition to be used, to be supplemented by others, and become an indispensable tool for optimum utilization of quantum chemical calculation results. -
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TheoDORE
Theoretical Density, Orbital Relaxation and Exciton analysis
The TheoDORE (Theoretical Density, Orbital Relaxation and Exciton analysis) package is a general purpose program suite for the analysis of excited states obtained from quantum chemical excited state calculations. Wavefunction analysis is based on state and transition density matrices, which provides a unified formalism applicable independent of the wavefunction model. TheoDORE is interfaced to a number of quantum chemical programs (Q-Chem, Columbus, Turbomole, ...) and can be used for... -
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CIF2Cell
Generating cells for electronic structure calculations from CIF files
CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published... -
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chemfiles
Modern library for chemistry file reading and writing
Chemfiles is a modern and high-quality library for reading and writing trajectory files created by computational chemistry simulations program. These trajectories contains atomic positions, velocities, names, topology and sometimes more. Running simulations produce enormous amounts of data, which has to be post-processed to extract physical information about the simulated system. Chemfiles provides an interface to access this information which is - unified: the same code will work with... -
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Open-source Python software library and GUI desktop environment for direct bioinformatic analysis of mass-spectrometry data through powerful scripting tools and interfaces to many machine data formats, database search engines, and peptide data formats. For a copy of the source code, check out our Github repositories: mzDesktop: https://github.com/MaxAlex/mzDesktop multiplierz: https://github.com/MaxAlex/multiplierz
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ThermV
Comprehensive thermal analysis software package
...The modules for peak deconvolution, peak profile analysis and determination of Ea and lnA will be provided first. Full GUI will be provided in beta stage. Due to computational limitations, the code is partly programmed in Python and partly in R. Python code will eventually be fully integrated into GUI. R code might remain standalone, although it will be integrated to a highest possible degree. Distributed under GPL -
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IMPORTANT! As of version 1.2, cclib development has moved to github. Please use the flowing pages for up-to-date information about cclib: Repository (source code, tracker) - https://github.com/cclib/cclib Online documentation - http://cclib.github.io/ cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, Firefly, GAMESS, GAMESS-UK, Gaussian, Jaguar and ORCA.
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Bika Open Source LIMS
Web based Open Source laboratory information management system (LIMS)
Modern Open Source LIMS (Laboratory Information Management System) · Professionally supported by experts The Bika code was migrated to https://github.com/bikalims Getting Started: https://github.com/bikalims/bika.lims/blob/main/README.md Modern Bika releases are built on the Senaite LIMS core, the LIMS that originated as a Bika fork. It is therefore as new and modern as Senaite, frequently upgraded and has many very useful add-ons. Bika expands on Senaite's lean design by adding... -
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SunlightDPD
Open source codes related to dissipative particle dynamics
SunlightDPD provides a home for open source codes related to the dissipative particle dynamics (DPD) simulation method. Currently the file release contains the HNC integral equation code. -
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MIPGen
Simple Molecular Interaction Potential Generator in Python
Molecular Interaction Potential Generator MIPGEN is a python program that will calculate Molecular Interaction Potential grids over a given molecule, that could be either a protein or a small organic compound (drug). The output will be a series of grids with DX format (*.dx) that the user will be able to visualize using any Molecular visualization program like VMD, PyMol, Chimera... For more information on dependencies and usage, please read the Documentation. Users are welcome... -
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Methods and testing of methods for automatic analysis of in situ cyclic voltammetry data. This, at least initially, is the code from my masters thesis, which was done as a contribution to a larger project called Aevum. Aevum is being developed at t
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Quantum Monte Carlo algorithms expressed in Python. This code calculates electronic properties of atoms and molecules from first principles.
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