![]() Thank you for responding to my question, but I am really not sure if you answered it. If you have a different program that you’d like to support, you can copy a script. They’re just Python scripts - add some items to the list, change the default (e.g., 3 = def2-SVP)… if you like, you can submit a pull request or patch to update the scripts. UserOptions = 'Hamiltonian or DFT method to use' If you want to know if they’ve loaded correctly, go in and change something, like the basis sets: userOptions = IIRC the GitHub repository also as “solvation” as an option in orca.py I don’t remember offhand if there’s something new, but I think PySCF was added recently. The versions you downloaded are likely slightly newer than in the last released version. The point of downloading is that you can update those scripts without needing a new release of Avogadro. We decided not to restrict extensions because someone might want to write in Shell or Ruby or Julia or whatever. On launch, it will go through the files and track which ones it can run. The bottom line is that I think the input generator files are in the right directory, but avogadro2 doesn’t seem to recognize them.īut there are no directions to install them or what to look for.Īnything that’s not a script will get ignored. There are no instructions to know if the input generators have been read properly or read at all.Īvogadro2 -> Extensions -> Plugin Downloader provides text.īut, I don’t see anything about the input generators.ĭon’t you think some more information could be provided to make the install process a little smoother. There are no instructions on what to do with plugin.json. There are no instructions on what to do with generators.cmake. README.md gamessuk.py* generators.cmake molpro.py* nwchem.py* plugin.json pyscf.py* terachem.py* LICENSE dalton.py* gaussian.py* inputgeneratortest.py* mopac.py* orca.py* psi4.py* qchem.py* The only instructions provided are that they should be placed in a directory where avogadro2 can read them. home/rossi/.local/share/OpenChemistry/Avogadro/generators I downloaded the avogadro2 input generators. Support us with a monthly donation and help us continue our activities.This is my second time asking a question about this. See INSTALL file for installation instructions. GNU General Public License for more details. ![]() MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. The Free Software Foundation either version 2 of the License, orĪvogadro is distributed in the hope that it will be useful,īut WITHOUT ANY WARRANTY without even the implied warranty of It under the terms of the GNU General Public License as published by Flexible: Features include Open Babel import of chemical files, input generation for multiple computational chemistry packages, crystallography, and biomolecules.Īvogadro is free software you can redistribute it and/or modify.Extensible: Plugin architecture for developers, including rendering, interactive tools, commands, and Python scripts.Fast: Supports multi-threaded rendering and computation.Intuitive: Built to work easily for students and advanced researchers both. ![]() International: Translations into over 25 languages, including Chinese, French, German, Italian, Russian, and Spanish, with more languages to come.Free, Open Source: Easy to install and all source code is available under the GNU GPL.Cross-Platform: Molecular builder/editor for Windows, Linux, and Mac OS X.It offers flexible rendering and a powerful In computational chemistry, molecular modeling, bioinformatics, materials The original text is left below before archiving the repository.Īvogadro is an advanced molecular editor designed for cross-platform use Have not already as we work towards making the successor more widely useful to We hope you will move to Avogadro 2 if you The team shifted their focus to Avogadro 2 several yearsĪgo, using more modern depdencies and a rewritten core under the more September, 2021 we decided to archive the repository as it depends on a number The development team put a lot of work in to developing Avogadro 1, in
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |