Search Results for "ab initio software"
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Showing 42 open source projects for "ab initio software"
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GrowthBook
Open source feature flagging and AB testing platform
GrowthBook is an open-source platform for feature flagging and AB testing built to give teams the power of a fully-featured experimentation system without building it entirely from scratch. It supports both self-hosted and cloud-hosted deployment models, giving organizations the flexibility to own their infrastructure or consume it as a managed service. The platform is designed for performance and scale: its SDKs are lightweight, supporting local evaluation to minimize latency, and it... -
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atomes
Analysis, visualization, edition of 3D atomistic models
atomes is a Free (Open Source) cross-platform software licensed under the terms of the Affero GPL v3+ license. atomes is a toolbox developed to analyze, to visualize and to create/edit 3D atomic scale models. atomes also provides an advanced input preparation system for further calculations using well known molecular dynamics codes: - Classical MD : DL-POLY and LAMMPS - ab-initio MD : CPMD and CP2K - QM-MM MD : CPMD and CP2K atomes is developed by Dr. ... -
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Flags SDK
Flags SDK by Vercel
Flags SDK is an open source library designed for integrating feature flags into Next.js and SvelteKit applications. It allows developers to manage and implement feature flags, providing flexibility with integrations for any flag provider. The SDK supports AB testing, controlled rollouts, and experimentation, helping developers ship features faster and more efficiently. It features a simple, declarative API to define and use flags, making integration effortless. With Flags SDK, developers can... -
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KOOM
KOOM is an OOM killer on mobile platform by Kwai
KOOM creates a mobile high-performance online memory monitoring solution， which supplies a detailed report when OOM-related problems are detected and has solved a large number of OOM issues in the Kwai application. It's currently available on Android. With the increasing complexity of mobile terminal business logic and the gradual popularity of scenarios with high memory requirements such as 4K codec and AR magic watch, the OOM problem has become the number one problem in the stability... -
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ALAMODE
Ab initio simulator for thermal transport and lattice anharmonicity
ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation :... -
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DeepH-pack
Deep neural networks for density functional theory Hamiltonian
DeepH-pack is the official implementation of the DeepH (Deep Hamiltonian) method described in the paper Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation and in the Research Briefing. DeepH-pack supports DFT results made by ABACUS, OpenMX, FHI-aims or SIESTA and will support HONPAS. -
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Updated 2022-06-11 added option to allow use of atoms other than C-alpha Updated 2021-11-29 to enable compilation on stricter compilers. Ab Initio protein structure prediction methods generate numerous structural candidates, which are referred to as decoys. Calibur is an efficient tool for finding the decoy with the most number of neighbors within a threshold distance. If you prefer to use GitHub, go to https://github.com/kalngyk/calibur
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android-backup-splitter
Create a single adb backup for each app /sd and inform of missing apks
This project consists of two shell scrips. One splits an adb backup into several ones by app name extracting the contents of the tars to a temporal folder and then re-taring everything to get the individual ab for each android app. The other shell script uses Tar Binary Splitter to divide the main tar inside the adb backup without extracting anything from the tar, so is by far the best method. Other software is needed. The bundle is included in Android Backup Extractor, with the full README as well: https://sourceforge.net/projects/adbextractor/ -
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cutex
Klassenbibliothek für Qt
Partsoft cutex ist eine Klassenbibliothek für den Qt-Framework, welche die Programmierung erheblich vereinfacht. cutex ist kompatibel zu Qt ab Version 5.0 und steht unter der LGPL-Lizenz, d.h. die Bibiothek darf auch für kommerzielle Projekte frei verwendet werden. Bitte beachten Sie das bei Verwendung der Bibliothek, gemäß den Bestimmungen der LGPL, ein Hinweis auf die Quelle (www.partsoft.de) erforderlich ist. Das Projekt entstand ursprünglich durch die Auskopplung einzelner Klassen aus unserer kommerziellen Software Money 2016, mit dem Zweck der Wiederverwendung. ... -
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RMGDFT
Real Space Multigrid based electronic structure code.
News: active RMG development has moved to github https://github.com/RMGDFT News: V4.1.0 released on 09/29/2020 News: V4.0.0 released on 09/01/2020 with major updates. News: V3.0.0 released on 06/09/2018 with major updates. News: V2.2.2 released on 10/14/2017 with minor bug fixes. News: V2.2 with performance enhancements, bug fixes and new features released on 06/26/2017. Sources are available with binaries to follow soon. News: V2.1 with many improvements released on... -
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GPRED-GC
a Gene PREDiction model accounting for 5'-3' GC gradient
A new hidden Markov model (HMM)-based ab initio gene prediction tool for finding genes with highly variable GC contents such as the genes with negative GC gradients in grass genomes. -
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Vrapper
Vim-like editing in Eclipse
Vrapper is an eclipse plugin which acts as a wrapper for existing eclipse text editors to provide a Vim-like input scheme for moving around and editing text. Eclipse Update Site: http://vrapper.sourceforge.net/update-site/stable -
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PROPAB
PROPensity for Alpha and Beta
PROPAB: Computation of Propensities and Other Properties from Segments of 3D structure of Proteins Authors: Rifat Nawaz UL Islam1, Chittran Roy2, Parth Sarthi Sen Gupta3, Debanjan Mitra2, Sahini Banerjee4 and Amal Kumar Bandyopadhyay2* 1Department of Zoology, The University of Burdwan, West Bengal, 713104, India 2Department of Biotechnology, The University of Burdwan, West Bengal, 713104, India 3Department of Chemistry, IISER, Berhampur, Odisha, 760010, India 4Department of... -
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The extensible PyPES library is based upon the PyPES library of high quality semi-global potential energy surfaces, http://pypes-lib.sourceforge.net Additionally, the extensible PyPES library provides the ability to construct force field expansions in curvilinear internal coordinates using ab initio data obtained from the GAMESS suite of quantum chemical software. These force fields may then be transformed into rectilinear normal mode coordinates for calculating anharmonic vibrational frequencies using the PyVCI program package, http://pyvci.sourceforge.net
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pyxaid
PYthon eXtension for Ab Initio Dynamics
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This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.
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EVidenceModeler (aka EVM) combines ab initio gene predictions and spliced protein and transcript alignments into weighted consensus gene structure predictions.
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ANT.1D
Quantum transport for tight-binding and ab initio Hamiltonians
ANT.1D is a stand-alone quantum transport code for essentially one-dimensional setups described by tight-binding or ab initio Kohn-Sham Hamiltonians obtained from other codes working with atomic basis sets (Gaussian, Crystal,SIESTA). Interfaces with Crystal and Gaussian codes are available. Electrodes are described either by nanowires of finite thickness or Bethe lattice electrodes. -
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ab
A very simple addressbook in Java with single xml text file storage
A very simple small non-intrusive addressbook software written in pure Java. Ab is inspired by REBOL sample rebodex. [Status: Some critical bugs were found, not yet fixed, see Tickets/Bug Reports] -
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Gecko Hamaker
Calculates Hamaker coefficient,interaction free energy,force,torque.
...The machine-readable optical property database is available for download and as a web service and makes available the full spectral optical properties of over 150 materials from both ab initio calculations and experimental measurements. -
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potfit
potfit force-matching code
The potfit code uses the force-matching method to generate effective potentials from ab-initio reference data. -
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IPred
Integrate ab initio and evidence based gene predictions
IPred (Integrate gene Predictions) is a program that combines the output of ab initio and evidence based (including comparative based) gene finders to improve on the overall prediction accuracy. IPred is written in Python and can be used from the command line as well as with the help of a GUI (java 7 based). It is available for linux, windows and mac. To install IPred, simply download the package and unpack it with >unzip IPred.zip. -
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The CCP1GUI
An extensible GUI for computational chemistry codes
The CCP1GUI project aims to develop a free, extensible Graphical User Interface to various computational chemistry codes developed by the worldwide academic community, with an emphasis on ab initio Quantum Chemistry codes. -
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Tonto
Tonto - for Quantum Crystallography
...This site is now only for historical interest. ===== Tonto is a free library dedicated to quantum crystallography and quantum chemistry. It can refine crystal structures using ab initio wavefunctions. It can also fit electronic wavefunctions to X-ray diffraction data. === PLEASE READ BELOW === An updated release 3.1 (revision 3800) has been made in the Files part. Various linux executables have also been uploaded so you don't need to compile. For non-standard jobs, or for bug-fixes, get the latest version on branches/tonto-3.2 using subversion, like this: svn checkout svn://svn.code.sf.net/p/tonto-chem/code/branches/tonto-3.2 tonto-3.2 DO NOT check out the head, it is too unstable at the moment.
