Ecosyste.ms: Issues

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GitHub / jag1g13/pycgtool issues and pull requests

#55 - build(deps): bump certifi from 2021.10.8 to 2022.12.7

Pull Request - State: open - Opened by dependabot[bot] over 1 year ago
Labels: dependencies

#53 - Rename `master` branch to `main`

Pull Request - State: closed - Opened by jag1g13 over 2 years ago

#52 - PyCGTOOL v2.0.0

Pull Request - State: closed - Opened by jag1g13 over 2 years ago

#51 - Error when output frame contains no atoms

Issue - State: closed - Opened by jag1g13 about 3 years ago - 1 comment

#50 - ci: add Windows to CI matrix

Pull Request - State: open - Opened by jag1g13 about 3 years ago - 1 comment

#49 - Add CI job to build standalone executables

Pull Request - State: closed - Opened by jag1g13 about 3 years ago

#48 - Investigate alternative installation methods

Issue - State: closed - Opened by jag1g13 about 3 years ago - 3 comments
Labels: enhancement, question

#47 - Release/1.0.2

Pull Request - State: closed - Opened by jag1g13 about 3 years ago

#46 - Update PyCGTOOL 1.x to work on newer version of Python

Issue - State: closed - Opened by jag1g13 about 3 years ago - 1 comment

#45 - Error in numba.jit function declaration types

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

#44 - ci: simplify tox config

Pull Request - State: closed - Opened by jag1g13 about 3 years ago - 1 comment

#43 - Replace test process with tox

Pull Request - State: closed - Opened by jag1g13 about 3 years ago - 1 comment

#42 - Prepare for 2.0.0 release

Pull Request - State: closed - Opened by jag1g13 over 3 years ago

#41 - Backmapping

Pull Request - State: closed - Opened by jag1g13 over 3 years ago - 1 comment

#40 - Clean build

Pull Request - State: closed - Opened by jag1g13 over 3 years ago

#39 - Make conda package

Issue - State: closed - Opened by jag1g13 over 3 years ago - 1 comment

#38 - CI jobs failing on OSX

Issue - State: closed - Opened by jag1g13 over 3 years ago - 1 comment
Labels: bug

#37 - ci: add python 3.9 and macos to ci matrix

Pull Request - State: closed - Opened by jag1g13 over 3 years ago

#36 - Refactor mapping to process whole trajectory in a single operation

Pull Request - State: closed - Opened by jag1g13 over 3 years ago

#35 - Increase test coverage on all files to 90%

Pull Request - State: closed - Opened by jag1g13 over 3 years ago

#34 - Replace core with MDTraj

Pull Request - State: closed - Opened by jag1g13 almost 4 years ago

#33 - Merge in modernisation and cleaning of dev branch

Pull Request - State: closed - Opened by jag1g13 almost 4 years ago

#32 - Fix CI linting errors

Pull Request - State: closed - Opened by jag1g13 almost 4 years ago

#30 - Topolopy

Pull Request - State: closed - Opened by js1710 over 5 years ago

#29 - Link any residues

Pull Request - State: open - Opened by js1710 over 5 years ago

#28 - Link any residues

Pull Request - State: closed - Opened by js1710 over 5 years ago

#27 - Advanced commandline

Pull Request - State: closed - Opened by js1710 over 5 years ago - 1 comment

#26 - fixed bug where dihedral values given to itp where the equilibrium va…

Pull Request - State: closed - Opened by js1710 over 5 years ago

#25 - print exclusions for each virtual site so that they do not interact w…

Pull Request - State: closed - Opened by js1710 over 5 years ago

#24 - Exclusions

Pull Request - State: closed - Opened by js1710 over 5 years ago

#23 - Advanced commandline

Pull Request - State: closed - Opened by js1710 over 5 years ago

#22 - Refactor Boltzmann Inversion for angles

Pull Request - State: closed - Opened by jag1g13 over 5 years ago - 1 comment

#21 - circular variance function fixed and further tests added to check this

Pull Request - State: closed - Opened by js1710 over 5 years ago

#20 - Dihedrals

Pull Request - State: closed - Opened by js1710 over 5 years ago - 1 comment

#19 - Virtual sites

Pull Request - State: closed - Opened by js1710 over 5 years ago

#16 - Curses error when terminal is too small for interface

Issue - State: closed - Opened by jag1g13 about 7 years ago - 1 comment

#15 - Abstract writing of output files

Issue - State: closed - Opened by jag1g13 over 7 years ago - 1 comment
Labels: enhancement

#14 - Calculate parameters for dihedrals with multiplicity >1

Issue - State: open - Opened by jag1g13 over 7 years ago
Labels: enhancement

#13 - Tutorial clarifications

Pull Request - State: closed - Opened by dww100 over 7 years ago - 1 comment

#12 - More warnings

Issue - State: closed - Opened by jag1g13 over 7 years ago - 1 comment

#11 - Guess masses of atoms if COM mapping is used without an itp input

Issue - State: closed - Opened by jag1g13 over 7 years ago
Labels: enhancement

#10 - Add multiprocessing

Issue - State: closed - Opened by jag1g13 almost 8 years ago - 1 comment

#9 - Make use of mdtraj.Trajectory

Issue - State: closed - Opened by jag1g13 about 8 years ago - 1 comment
Labels: enhancement

#8 - Polymer bond code makes (sometimes) incorrect assumption

Issue - State: closed - Opened by jag1g13 about 8 years ago - 1 comment
Labels: bug

#7 - Add estimated time to completion to progress bar

Issue - State: closed - Opened by jag1g13 about 8 years ago
Labels: enhancement

#6 - Create mapping files for molecules in standard MARTINI set

Issue - State: open - Opened by jag1g13 about 8 years ago - 2 comments
Labels: enhancement, help wanted

#5 - Add other output formats - LAMMPS

Issue - State: closed - Opened by jag1g13 over 8 years ago - 1 comment
Labels: enhancement

#4 - Create angles/dihedrals automatically from bond topology

Issue - State: closed - Opened by jag1g13 over 8 years ago - 1 comment
Labels: enhancement

#3 - Convert bond lengths with high force constants into constraints

Issue - State: closed - Opened by jag1g13 over 8 years ago
Labels: enhancement

#2 - Allow bonds in polymers to be defined with RTP style +-

Issue - State: closed - Opened by jag1g13 over 8 years ago - 3 comments
Labels: enhancement

#1 - Allow bonds to be defined by bead numbers

Issue - State: closed - Opened by jag1g13 over 8 years ago - 1 comment
Labels: enhancement