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writing of dx files fails with "NotImplementedError: Only regularly spaced grids allowed" #21

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orbeckst opened this issue Dec 1, 2015 · 0 comments
Closed

writing of dx files fails with "NotImplementedError: Only regularly spaced grids allowed" #21

orbeckst opened this issue Dec 1, 2015 · 0 comments
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0.3 bugfixes

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orbeckst commented Dec 1, 2015 

import numpy as np
from gridData import Grid   
h, edges = np.histogramdd(np.random.random((100, 3)), bins=10)
g = Grid(h, edges)
g.export("grid.dx")

fails with NotImplementedError: Only regularly spaced grids allowed even though it should just write the dx file. This was also mentioned in MDAnalysis/mdanalysis#544 .

It's not really clear since when this is failing because that's core functionality that worked previously.
@orbeckst orbeckst self-assigned this Dec 1, 2015
@orbeckst orbeckst added the defect label Dec 1, 2015
orbeckst added a commit that referenced this issue Dec 1, 2015
@orbeckst
WIP: fix failure to write OpenDX file (Issue #21)
4a120eb 
- change delta to DxD array if it is 1D
- added additional test (currently failing)
- use tempdir (added to travis and tests_require)
@orbeckst orbeckst mentioned this issue Dec 1, 2015
Closed
orbeckst added a commit that referenced this issue Dec 1, 2015
@orbeckst
WIP: fix failure to write OpenDX file (Issue #21)
1ef8525 
- change delta to DxD array if it is 1D
- added additional test (currently failing)
- use tempdir (added to travis and tests_require)
orbeckst added a commit that referenced this issue Dec 5, 2015
@orbeckst
Merge pull request #22 from MDAnalysis/issue/21
6143fb9 
fix failure to write OpenDX file (Issue #21)
@orbeckst orbeckst mentioned this issue Dec 5, 2015
Closed
@orbeckst orbeckst modified the milestone: 0.3 bugfixes Dec 5, 2015
orbeckst added a commit to MDAnalysis/mdanalysis that referenced this issue Dec 8, 2015
@orbeckst
GridDataFormats >= 0.3.1 required
b2ed923 
The new release of GridDataFormats contains the fix for issue MDAnalysis/GridDataFormats#21
which is needed to fix issue #544.
orbeckst added a commit to MDAnalysis/mdanalysis that referenced this issue Dec 9, 2015
@orbeckst
GridDataFormats >= 0.3.1 required
b5f25b8 
The new release of GridDataFormats contains the fix for issue MDAnalysis/GridDataFormats#21
which is needed to fix issue #544.
orbeckst added a commit to MDAnalysis/mdanalysis that referenced this issue Dec 10, 2015
@orbeckst
GridDataFormats >= 0.3.1 required
05789bd 
The new release of GridDataFormats contains the fix for issue MDAnalysis/GridDataFormats#21
which is needed to fix issue #544.
orbeckst added a commit to MDAnalysis/mdanalysis that referenced this issue Dec 12, 2015
@orbeckst
GridDataFormats >= 0.3.2 required
736438c 
- The new release 0.3.1 of GridDataFormats contains the fix for issue MDAnalysis/GridDataFormats#21
  which is needed to fix issue #544.
- The release 0.3.2 allows importing of gridData without scipy.ndimage present
  (MDAnalysis/GridDataFormats#25): this allows the minimal tests to pass
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