Ecosyste.ms: Issues

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GitHub / maxscheurer/pycontact issues and pull requests

#96 - MOduleNotFoundError: No module names 'MDAnalysis.core.Selection'

Issue - State: open - Opened by walterssh 6 months ago - 1 comment

#94 - segmention fault （core dumped）

Issue - State: open - Opened by chenxiang999 8 months ago

#93 - OMP: Warning #182

Issue - State: open - Opened by hkzhang123 about 1 year ago - 1 comment

#91 - Major refactoring and getting ready for conda-forge

Pull Request - State: open - Opened by maxscheurer about 1 year ago

#90 - Error, crash when trying to Accumulate Scores

Issue - State: closed - Opened by nbayhi over 1 year ago - 3 comments
Labels: bug

#89 - << Trajectories from xTB package >>

Issue - State: open - Opened by icamps over 1 year ago - 2 comments

#88 - Atom selection error with gromacs trajectory

Issue - State: open - Opened by Gsk468 almost 2 years ago - 1 comment

#87 - Error: No module named 'MDAnalysis.core.Selection'

Issue - State: open - Opened by neginsafaei almost 2 years ago - 4 comments

#86 - VMD Control Panel error

Issue - State: open - Opened by jomaldon over 2 years ago - 1 comment

#85 - Edge Case in Definition of "Hydrogen Bond" vs "Other" Contact Type

Issue - State: open - Opened by RMCrean over 2 years ago - 2 comments

#84 - how to specify the atom selection (not error)

Issue - State: open - Opened by tjrong123 over 2 years ago

#83 - ModuleNotFoundError: No module named 'MDAnalysis.core.Selection'

Issue - State: closed - Opened by GLamprinidis over 2 years ago - 4 comments

#82 - issue in aroundPatch.py regarding DistanceSelection

Issue - State: closed - Opened by k-guruprasad over 2 years ago - 1 comment

#81 - No module named 'MDAnalysis.core.Selection when running pycontact

Issue - State: closed - Opened by PatSoto-BioPhys almost 3 years ago - 9 comments

#80 - Error while loading data

Issue - State: open - Opened by Maxim-93 almost 3 years ago - 2 comments

#79 - Pycontont crashes very often

Issue - State: closed - Opened by shalinim17 about 3 years ago - 1 comment

#78 - no module core select

Issue - State: closed - Opened by georopon about 3 years ago - 1 comment

#77 - Questions about operational cores

Issue - State: open - Opened by ErikZhang-9762 about 3 years ago

#76 - Error loading gromacs output file

Issue - State: closed - Opened by ErikZhang-9762 about 3 years ago - 2 comments

#74 - Export Side vs Main Chain Contact Information to Text File

Issue - State: open - Opened by RMCrean over 3 years ago

#73 - Alternatives for GROMACS output files

Issue - State: open - Opened by fidelrmz over 3 years ago - 1 comment

#72 - Unable to install

Issue - State: closed - Opened by zelsan over 3 years ago - 1 comment
Labels: invalid

#71 - pycontact crashes when trying to write contact data to text file

Issue - State: closed - Opened by rabbitoh05 about 4 years ago - 4 comments

#70 - Open .pdb trajectories

Issue - State: closed - Opened by loraleja about 4 years ago

#68 - Hydrogen bonds not getting detected

Issue - State: open - Opened by nidhijbatra over 4 years ago - 5 comments

#67 - Not been able to install on Windows

Issue - State: closed - Opened by roshan2004 over 4 years ago - 1 comment

#66 - Deposit newer version on pip

Issue - State: closed - Opened by maxscheurer almost 5 years ago

#65 - Why pycontact does not support newer version of MDAnalysis?

Issue - State: closed - Opened by roshan2004 almost 5 years ago - 1 comment

#64 - Running setup.py bdist_wheel for pycontact ... error

Issue - State: closed - Opened by pilgrim6 almost 5 years ago - 12 comments

#63 - typo in import in aroundPatch.py

Issue - State: closed - Opened by MSiggel almost 5 years ago - 3 comments

#62 - Tracking the distance change between contact residues of a heterodimer

Issue - State: closed - Opened by jrhaulung over 5 years ago - 1 comment

#61 - Running into error with .runJob

Issue - State: closed - Opened by bvelasq about 6 years ago - 3 comments

#60 - not running with python2 (dependency PyQt5.Widgets)

Issue - State: closed - Opened by j0kaso about 6 years ago - 4 comments

#59 - Cannot load files on Pycontact

Issue - State: closed - Opened by rupeshagarwal about 6 years ago - 1 comment

#58 - Refactoring main parts of the code

Pull Request - State: open - Opened by maxscheurer about 6 years ago
Labels: enhancement

#57 - Facelift

Pull Request - State: closed - Opened by maxscheurer about 6 years ago

#56 - update to MDAnalysis >= 0.17.0 (?)

Issue - State: closed - Opened by orbeckst over 6 years ago - 3 comments
Labels: enhancement

#55 - tpr/xtc support

Issue - State: closed - Opened by wrmartin over 6 years ago - 2 comments

#54 - segmentation fault when starting pycontact

Issue - State: closed - Opened by jsarlouh over 6 years ago - 3 comments

#53 - Gtk-ERROR

Issue - State: closed - Opened by roshan2004 over 6 years ago - 1 comment

#52 - Exporting contact data from script

Issue - State: open - Opened by RasmusFonseca over 6 years ago
Labels: enhancement

#51 - fixing bug from issue #50

Pull Request - State: closed - Opened by maxscheurer over 6 years ago
Labels: bug

#50 - QColor error

Issue - State: closed - Opened by RasmusFonseca over 6 years ago - 3 comments
Labels: bug

#49 - Error when installing

Issue - State: closed - Opened by RasmusFonseca over 6 years ago - 4 comments
Labels: bug

#48 - Visual Feedback of topology and trajectory file selection

Issue - State: closed - Opened by kain88-de over 6 years ago - 2 comments
Labels: enhancement

#47 - LICENSE file is missing in MANIFEST.in

Issue - State: closed - Opened by kain88-de over 6 years ago

#46 - Your usage of the LGPL violates the GPL licensed used by MDAnalysis

Issue - State: closed - Opened by kain88-de over 6 years ago - 2 comments

#45 - Sort by residue

Issue - State: closed - Opened by maxscheurer about 7 years ago
Labels: Feature request

#44 - Merge pull request #22 from maxscheurer/develop

Pull Request - State: closed - Opened by maxscheurer about 7 years ago

#43 - Bug in label drawing

Issue - State: open - Opened by maxscheurer about 7 years ago
Labels: bug

#42 - Remove VMD from ExportTabWidget

Issue - State: closed - Opened by maxscheurer about 7 years ago

#41 - Self-interaction on traj. read-in

Issue - State: closed - Opened by maxscheurer about 7 years ago - 1 comment
Labels: enhancement

#40 - Finish SASA Widget

Issue - State: open - Opened by maxscheurer about 7 years ago
Labels: enhancement, help wanted

#39 - Extend the plotting/export capability of "Statistics" windows

Issue - State: closed - Opened by maxscheurer about 7 years ago - 2 comments
Labels: enhancement, help wanted

#38 - FF independent hydrogen bond calculations

Issue - State: closed - Opened by maxscheurer about 7 years ago
Labels: enhancement

#37 - created cuda branch with void kernel

Pull Request - State: open - Opened by maxscheurer over 7 years ago

#36 - Again strange hbond behavior...

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: bug

#35 - Font sizes in plots

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: enhancement

#34 - Catching Zero Atom selections

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: bug, help wanted

#33 - Bad benchmarks for Contact Accumulation Multicore

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: question

#32 - Try out some fancy GPU calculations for SASA

Issue - State: open - Opened by maxscheurer over 7 years ago
Labels: enhancement

#31 - Getting ready for release

Issue - State: closed - Opened by maxscheurer over 7 years ago - 2 comments
Labels: enhancement, help wanted

#30 - Make MainWindow MVC style...

Issue - State: closed - Opened by maxscheurer over 7 years ago - 2 comments
Labels: enhancement, help wanted

#29 - Wrong Contact displayed in VMD if filters&sortings is applied

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: bug

#28 - Export Data from SASA GUI

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: enhancement, help wanted

#27 - Sasa Gui is corrupted

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: bug

#26 - Chain in Analysis...

Issue - State: closed - Opened by maxscheurer over 7 years ago - 1 comment
Labels: enhancement

#25 - Scripting interface to automate contact analyses

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: enhancement

#24 - Multicore trajectory loading wrong hbond number!

Issue - State: closed - Opened by maxscheurer over 7 years ago - 1 comment
Labels: bug

#23 - Bug with QProgressBar on macOS

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: bug

#22 - restructuring everythin

Pull Request - State: closed - Opened by maxscheurer over 7 years ago - 1 comment

#21 - initial on cython branch

Pull Request - State: closed - Opened by maxscheurer over 7 years ago

#20 - Major cleanup

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: enhancement

#19 - Bug when analyzing

Issue - State: closed - Opened by maxscheurer over 7 years ago - 1 comment
Labels: bug

#18 - Make the weight function customizable

Issue - State: closed - Opened by maxscheurer over 7 years ago - 2 comments
Labels: enhancement

#17 - Bug in Export Widget

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: bug, help wanted

#16 - Support for multiple file input formats

Issue - State: closed - Opened by maxscheurer over 7 years ago - 2 comments
Labels: enhancement

#15 - DCD reading

Issue - State: closed - Opened by maxscheurer over 7 years ago - 2 comments
Labels: bug, enhancement, help wanted, question

#14 - Preferences Panel on Linux platforms

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: bug, enhancement, help wanted

#13 - Export filtered contacts to plain text

Issue - State: closed - Opened by maxscheurer over 7 years ago - 1 comment
Labels: enhancement

#12 - HBond colored label in timeline is "guessed"...

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: bug

#11 - Editing residue list

Issue - State: open - Opened by maxscheurer over 7 years ago - 2 comments
Labels: enhancement

#10 - Add info buttons to the input fields

Issue - State: closed - Opened by maxscheurer over 7 years ago - 1 comment
Labels: enhancement

#9 - Basic code documentation where missing

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: enhancement, help wanted

#8 - Core Number for SASA

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: enhancement

#7 - Filtering by IDs feature

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: enhancement

#6 - Multicore trajectory loading

Issue - State: closed - Opened by maxscheurer over 7 years ago - 2 comments
Labels: enhancement

#5 - 2D contact map in export

Issue - State: closed - Opened by maxscheurer over 7 years ago - 1 comment
Labels: enhancement

#4 - Updating Export histogram view when timeline changed

Issue - State: closed - Opened by maxscheurer over 7 years ago

#3 - Load trajectories to SASA GUI

Issue - State: closed - Opened by maxscheurer over 7 years ago
Labels: enhancement, help wanted

#2 - Safe inputs and crashes

Issue - State: closed - Opened by maxscheurer over 7 years ago - 1 comment
Labels: bug, enhancement

#1 - Update selections every frame

Issue - State: closed - Opened by maxscheurer over 7 years ago - 2 comments
Labels: enhancement