sseyler PSAnalysis issues - Githubissues

sseyler / PSAnalysis

Quantify the geometric and atomistic similarity of conformational transition pathways

GNU General Public License v3.0

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Have PSA take advantage of new `MemoryReader` in MDA

#16 sseyler opened 7 years ago
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Use nglviewer as a backend for visualizing nearest neighbor data

#15 sseyler opened 8 years ago
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Switch to NumPy-style docs

#14 sseyler opened 8 years ago
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Get PSAnalysis working with Read The Docs

#13 sseyler opened 8 years ago
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Implement a Python/NumPy function to compute Fréchet neighbors

#12 sseyler opened 8 years ago
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Code a Cython version of hausdorff_neighbors() function

#11 sseyler opened 8 years ago
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Improve the functionality of the `PSAIdentifier` class

#10 sseyler opened 8 years ago
1
Add interactive heat map feature for visualizing distance matrices

#9 sseyler opened 8 years ago
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Make PSA objects persistent (related to Issues #5 and #7)

#8 sseyler opened 8 years ago
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Refactor or redesign PSA's class structure

#7 sseyler opened 8 years ago
1
PSA methods should pass dictionaries of keyword arguments to external functions

#6 sseyler opened 8 years ago
1
Add optional methods for doing parallelized distance calculations

#5 sseyler opened 8 years ago
0
Convert some NumPy-based storage to pandas and/or h5py

#4 sseyler opened 8 years ago
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Add full test suite for PSA

#3 sseyler opened 8 years ago
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Implement code to calculate atomic displacements

#2 sseyler opened 8 years ago
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Incorporate Cythonized path metric algorithms

#1 sseyler opened 8 years ago
0