Search Results for "cpu-g"
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Showing 9 open source projects for "cpu-g"
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HubSpot is an AI-powered customer platform with all the software, integrations, and resources you need to connect your marketing, sales, and customer service. HubSpot's connected platform enables you to grow your business faster by focusing on what matters most: your customers.
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Run frontend and backend services, batch jobs, deploy websites and applications, and queue processing workloads without the need to manage infrastructure.
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AstroBioTools
Adaptive analysis of amino acid alphabets
A new, fast implementation of algorithms used for the adaptive analysis of amino acid alphabets as described in Philip, G. K., & Freeland, S. J. (2011). Did evolution select a nonrandom “alphabet” of amino acids? Astrobiology, 11(3), 235-240. Ilardo, M., Meringer, M., Freeland, S., Rasulev, B., & Cleaves II, H. J. (2015). Extraordinarily adaptive properties of the genetically encoded amino acids. Scientific reports, 5, 9414. Ilardo, M., Bose, R., Meringer, M., Rasulev, B., Grefenstette, N... -
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SMASH
Massively parallel software for quantum chemistry calculations
Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is massively parallel software for quantum chemistry calculations and released under the Apache 2.0 open source license. It is currently capable of energy, analytical gradient, and geometry optimization calculations of Hartree-Fock theory and Density Functional Theory (DFT), and energy calculations of Second-order Moller-Plesset (MP2) perturbation theory. DFT calculations can be performed on 100,000 CPU cores... -
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luscus
molecular editor and viewer
... interface for MOLCAS program package, however it's adaptive nature makes possible using luscus with other computational program packages and chemical formats. If you use this program, please cite: G. Kovačević, V. Veryazov, J. Cheminformatics, 7 (2015) 1-10; DOI: 10.1186/s13321-015-0060-z -
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qmol
A simple molecular weight calculator
qmol is a simple molecular weight calculator, available for Linux and Windows, derived from Tomislav Gountchev's KMol. You can enter a formula, (e.g. CH3(CH2)2OH) and get its molecular weight (60.0959 g/mol) and its elemental composition (C3H8O: C 59.96; H 13.42; O 26.62 %). See the features list below for more details or consult the wiki page: https://sourceforge.net/p/qmol/wiki/Home/. For Windows binary and source code see the files section: https://sourceforge.net/projects/qmol/files... -
When it comes to cybersecurity, what your clients don’t know can really hurt them. And believe it or not, keep them safe starts with asking questions. With ConnectWise Identify Assessment, get access to risk assessment backed by the NIST Cybersecurity Framework to uncover risks across your client’s entire business, not just their networks. With a clearly defined, easy-to-read risk report in hand, you can start having meaningful security conversations that can get you on the path of keeping your clients protected from every angle. Choose from two assessment levels to cover every client’s need, from the Essentials to cover the basics to our Comprehensive Assessment to dive deeper to uncover additional risks. Our intuitive heat map shows you your client’s overall risk level and priority to address risks based on probability and financial impact. Each report includes remediation recommendations to help you create a revenue-generating action plan.
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RMGDFT
Real Space Multigrid based electronic structure code.
... and binaries are available. RMG is a density functional theory (DFT) based electronic structure code that uses real space grids to represent wavefunctions, charge densities and ionic potentials. Designed for scaleability it has been run successfully on systems with thousands of nodes and hundreds of thousands of CPU cores. It is currently under active development and contributions are gladly accepted. -
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Grid-based Coupled Electron and Electromagnetic field Dynamics (GCEED) is an open-source software package for massively parallel first-principles calculations of electron dynamics in real time and real space. The program codes are written in the Fortran 90/95 language with MPI and OpenMP. Time dependent density functional theory (TD-DFT) calculations can be performed on 100,000 CPU cores of K Computer with high parallel efficiency.
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fast_count_multi
Extremely fast NGS read counter
... bam_file(s) > output Requires bamtools API library at run time, and c++0x for compile. git clone https://github.com/pezmaster31/bamtools cd bamtools mkdir build cd build cmake .. make export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:path to/lib g++ -I bamtools/include/ -L bamtools/lib/ -o fast_count_multi fast_count_multi.cpp -lz -lbamtools -fpermissive -pthread -std=c++0x -
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TrajLab
MATLAB based programs for trajectory simulations of molecules
... for a general purpose molecular simulation package in MATLAB. While the authors are aware that many other highly specialized and highly optimized program packages for the same purpose exist (e. g. AMBER, GROMACS, NAMD, etc.), the MATLAB environment offers easy access to manipulating the codes, testing novel algorithms, non-standard force fields and performing all kinds of numerical experiments. To be used mainly in teaching! -
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FGH is program that solves vibrational Schroedinger equation using the Fourier grid hamiltonian method. The program requires potential energy surface and G-matrix defined at the uniform grid of points.
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Don’t let unpaid invoices limit your business’s growth. EBizCharge plugs directly into the tools your business already uses to speed up payment collection.
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