Comments (2)
Ideally we would something like the MDAnalysis-X.Y.Z package that contains the
code (including the test cases under MDAnalysis/tests because they need to be
in sync with the rest of the code) and MDAnalysis-testdata-X.Y.Z.
Come considerations below --- comments are very much appreciated!!
- I think that the testdata package should have the same release number as the
main package that it was last updated for. As long as there is not a newer
testdata package one uses the one with the highest release number and it should
work.
In this hypothetical example below, testdata-0.7.4 does not change until 0.8.0
and is used throughout the remainder of the 0.7.x releases:
MDAnalysis 0.7.4 0.7.5 0.7.6 0.7.7 0.8.0
testdata 0.7.4-------------------0.7.4 0.8.0
- Ideally I would have the testdata package install the trajectories etc in the
same place as where we have them right now (MDAnalysis/tests/data) although we
could probably live with another place by changing paths in tests/datafiles.py
or making datafiles part of the testdata package.
- Python name for the package? MDAnalysisData?
- Is there a way to build two python packages from a single source tree (using
setuptools or another system) or do I have to make a separate SVN branch and we
essentially maintain two packages?
Original comment by orbeckst
on 29 Jul 2011 at 5:55
from mdanalysis.
Split off a branch MDAnalysisTestData at r860. It builds a separate package
(named MDAnalysisTestData ...) that contains the trajectories required for
UnitTests. From 0.7.4 onwards it MUST be installed separately to MDAnalysis in
order to run the tests.
At r866 the trajectories were removed from the trunk. MDAnalysis 0.7.4 will be
a much leaner installation package than before.
Original comment by orbeckst
on 7 Sep 2011 at 8:26
- Changed state: Fixed
from mdanalysis.
Related Issues (20)
- Error when setting up BAT after selecting only heavy atoms HOT 1
- PDB Reader can stream from AWS s3 buckets with minimal modification HOT 3
- TST, MAINT: test_thread_limit_apply failure with NumPy 2.1.0.dev HOT 4
- Package tests failing due to normalilzation change HOT 1
- Add code coverage options due to many `codecov` failures recently HOT 3
- Explore solutions for codecov upload failures
- Benchmark guessers with asv HOT 2
- Unpin mypy rdkit version
- Add example for writing to NamedStream StringIO buffer
- macOS python3.11 fails to install `mdanalysis[all]` from git branch directly (not always though) HOT 10
- Build fails: incompatible function pointer types initializing HOT 9
- Issue when reading 4000+ pdb files in the same Universe HOT 10
- Use a single warning interface. HOT 5
- `H5MD` Can not read `observables/<group>/<observable>/...` HOT 11
- Downloading / Streaming Trajectories from MDDB HOT 6
- Support for Gromacs 2024 tpr HOT 2
- inconsistent storage of `times` and `frames` attributes in `AnalysisBase` classes HOT 6
- CI fails when numpy 2.0.0 is installed HOT 3
- Unpin rdkit imports once rdkit supports numpy 2.0
- Unpin parmed imports once parmed supports numpy 2.0
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from mdanalysis.