- Many users find Avogadro from a friend, peer or instructor (~45%)
- By far, most download binaries (>80%)
- Many use package managers (42%)
- Responses were heavily from Linux (71%) and Mac (60%) users, despite most SourceForge downloads from Windows users (66%)
- Heavily educated, with >90% of responses with at least a graduate degree
- Many can code: >40% report Python knowledge, >10% report C/C++ knowledge
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include_directories(${CMAKE_CURRENT_BINARY_DIR}) | |
avogadro_plugin(ResetView | |
"Manipulate the view camera." | |
ExtensionPlugin | |
resetview.h | |
ResetView | |
"resetview.cpp" | |
"" | |
) |
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#!/usr/bin/env python | |
from __future__ import print_function | |
import sys | |
import os | |
import pybel | |
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include_directories(${CMAKE_CURRENT_BINARY_DIR}) | |
avogadro_plugin(ResetView | |
"Manipulate the view camera." | |
ExtensionPlugin | |
resetview.h | |
ResetView | |
"resetview.cpp" | |
"" | |
) |
The largest complaints about Avogadro v1.x were about crashes and slow performance on large systems. To solve this, we needed to rewrite the code essentially from the ground up. Marcus Hanwell and others at Kitware contributed significantly to this effort.
The new architecture also makes it much easier to extend, whether for your own specific needs, or to connect with a wide variety of chemistry software.
- Improved stability using a new code architecture
- Dramatically improved rendering performance, up to millions of atoms
- get / modify selection (e.g., enlarge by x Å)
- create enantiomer
- “Random alloy” - Replace x% atom X -> atom Y
Scikit-nano https://docs.scikit-nano.org
- MWNT
- Graphene or TMDC multilayers?
Code style / quality
- Updated header comments
- clazy
- clang-tidy
- Replacing jsoncpp
Plugin Ecosystem
- Guides and examples for plugins
- Website directory needs
- Register GitHub repo
by Geoff Hutchison (with thanks to Andrew Metz) http://hutchison.chem.pitt.edu/
- Initial Optimism: (I will solve problem X and change the world!)
- Pessimism: (Hmm, this problem is hard)
- Apathy: (Meh, I’m getting okay results, but not great)
- Delusion: (I’m not sure what’s going on - it’s complicated)
- Cynicism: (Nobody can solve this..)
- Procrastination: (Eh, it’s a multi-year project, one day won’t hurt)
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git fetch origin # get tags | |
git checkout openbabel-3-0-0a1 | |
cp -pr openbabel openbabel-3.0.0a1 | |
cd openbabel-3.0.0a1 | |
rm .travis.yml authors.txt | |
find . -name "*~" | xargs rm | |
find . -name ".git*" | xargs rm -r | |
(cd scripts/python/; rm -fr build) | |
(cd scripts/java/; rm -fr org) |