enspara

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enspara not executing correctly

8

This traceback error pops when executing **enspara** Kindly assist ``` INFO:numexpr.utils:NumExpr defaulting to 8 threads. Traceback (most recent call last): File "/Users/monsurat/opt/anaconda3/bin/enspara", line 33, in sys.exit(load_entry_point('enspara==0.1.1', 'console_scripts', 'enspara')()) File "/Users/monsurat/opt/anaconda3/lib/python3.8/site-packages/enspara-0.1.1-py3.8-macosx-10.9-x86_64.egg/enspara/apps/main.py",...

MMLawal

Change np.hstack to np.concatenate

8

This change allows loading trajectory assignment arrays of different shapes. Previously an error would be thrown by np.hstack if assignment arrays of different shapes were used, which is common when...

EllaNguyen1711

Add the ability to featurize a trajectory by hbonds

justinrporter

ragged array setitem bug fix: setitem with null slice operation

1

Fixing bug for ragged array slicing

mizimmer90

justinrporter

justinrporter

using `starmap_async` instead of just `starmap`

justinrporter

This PR contributes a failing test to the RaggedArray `__setitem__` method. If `__setitem__` is called on an index that is all `False`, it chokes. Compare this to the `np.ndarray` behavior,...

justinrporter

cluster.py fails if paths have no directory spec

3

``` $ python ~/projects/enspara/enspara/apps/cluster.py \ --trajectories trajectory-*.xtc \ --topology fs-peptide.pdb \ --algorithm khybrid \ --cluster-number 20 \ --subsample 10 \ --atoms '(name N or name C or name CA)' \...

justinrporter

Dear enspara Team, i try to implement enspara as one of my standart analysis tools. I read in your publication from 2019 that you gave the solvent accessible surface area...

PeptideSimulator01