nwchem
elmerfem
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| nwchem | elmerfem | |
|---|---|---|
| 4 | 3 | |
| 460 | 1,093 | |
| - | 2.7% | |
| 9.7 | 9.7 | |
| 12 days ago | 1 day ago | |
| Fortran | Fortran | |
| GNU General Public License v3.0 or later | GNU General Public License v3.0 or later |
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
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For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
nwchem
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Molecular dynamics for Metal-Ligand interactions
I still use VMD sometimes but I don't use GAMESS anymore. It is a bit difficult to make recommendations without knowing your knowledge level and the operating system that you are using. If you are comfortable with Python, you could start with Psi4. If you know how to compile programs you can try building and running NWChem. Orca is also popular but I have not used it myself. If you are at a university you may have access to other proprietary quantum chemistry programs such as Gaussian or ADF. You can choose any of the programs available to you, and then follow the tutorials and examples in the manual. Once you understand the basics it is easy to learn how to use any program as they all share common features.
- Orbital analysis NWCHEM
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Nwchem On M1 Macs
Yes, it works. See https://github.com/nwchemgit/nwchem/issues/320 and https://github.com/nwchemgit/nwchem/pull/326. I am an NWChem developer and M1 owner.
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Nwchem on M1 macs
Okay, so I have no direct experience with the M1 and its specific feature set, but NWC does run with arm devices so it should not be problem (here is a link to compile on a mac MacOSNWChem . Also NWC is Open Sauce so just grab a copy and try it out.
elmerfem
- I am looking for engineering programs for structural analysis
- Suomalaisia, yleishyödyllisiä avoimen lähdekoodin projekteja haussa
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[feature request] a cross platform find GNU GCC macro (#21976) · Issues · CMake / CMake
that's actually exactly what I have been doing so far. This is what we have had in the CMake file so far. But every time a new version of GCC is pushed by HomeBrew we have to update the CMake file. What I hope is for example in the case of macOS+HomeBrew the macro searches the /usr/local/bin directory. Finds the latest version installed and sets the appropriate path to the CMAKE_{C,CXX,Fortran}_COMPILER variables.
What are some alternatives?
xtb - Semiempirical Extended Tight-Binding Program Package
moose - Multiphysics Object Oriented Simulation Environment
psi4 - Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Kratos - Kratos Multiphysics (A.K.A Kratos) is a framework for building parallel multi-disciplinary simulation software. Modularity, extensibility and HPC are the main objectives. Kratos has BSD license and is written in C++ with extensive Python interface.
HartreeFock - A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
FEM - ⚡🧠A finite element Python implementation
awesome-python-chemistry - A curated list of Python packages related to chemistry
mfem - Lightweight, general, scalable C++ library for finite element methods
DFTK.jl - Density-functional toolkit
voikko-rs - Rust bindings for the Voikko library
Q6 - Q6 Repository -- EVB, FEP and LIE simulator.
libmesh - libMesh github repository