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hbonds: prevent the same H atom to be part of multiple bonds

Status: Open.

#42 In chemfiles/cfiles;

· Luthaf opened on Jan 13, 2020

Suggest --guess-bonds if no matching bond/angle was found in selection

E-Easy

Status: Open.

#38 In chemfiles/cfiles;

· Luthaf opened on Mar 12, 2019

Add and use angle conversion function

E-Easy

Status: Open.

#36 In chemfiles/cfiles;

· Luthaf opened on May 9, 2017

Improve test coverage

E-Easy

Status: Open.

#19 In chemfiles/cfiles;

· Luthaf opened on Apr 9, 2017

Diffusion coefficient

Algorithm

Status: Open.

#9 In chemfiles/cfiles;

· Luthaf opened on Oct 3, 2016

wrap and unwrap algorithms

Algorithm

Status: Open.

#8 In chemfiles/cfiles;

· Luthaf opened on May 13, 2016

Guess symetry space group

Algorithm

Status: Open.

#6 In chemfiles/cfiles;

· Luthaf opened on Mar 4, 2016

Add missing hydrogen

Algorithm

Status: Open.

#5 In chemfiles/cfiles;

· Luthaf opened on Mar 4, 2016

Normal modes analysis

Algorithm

Status: Open.

#3 In chemfiles/cfiles;

· Luthaf opened on Mar 4, 2016

Power spectra

Algorithm

Status: Open.

#2 In chemfiles/cfiles;

· Luthaf opened on Mar 4, 2016