MDAnalysis/GridDataFormats issues and pull requests

#139 - Bump to miniforge and py3.13

Pull Request - State: closed - Opened by IAlibay 5 days ago - 5 comments

#138 - Modernize packaging

Pull Request - State: closed - Opened by IAlibay 10 months ago - 2 comments

#137 - fix syntax error in deployment

Pull Request - State: closed - Opened by orbeckst about 1 year ago - 1 comment

#136 - Update deploy for OIDC credentials

Pull Request - State: closed - Opened by IAlibay about 1 year ago - 5 comments

#135 - use MDA docs in README.rst

Pull Request - State: closed - Opened by orbeckst about 1 year ago - 1 comment
Labels: documentation

#134 - License incompatible with target core library license?

Issue - State: open - Opened by IAlibay about 1 year ago - 6 comments

#133 - fix doc deployment

Pull Request - State: closed - Opened by orbeckst about 1 year ago - 1 comment

#132 - doc CI fails

Issue - State: closed - Opened by orbeckst about 1 year ago
Labels: defect, documentation, CI

#131 - Release 1.0.2

Pull Request - State: closed - Opened by orbeckst about 1 year ago - 2 comments

#130 - replace deprecated pkg_resources with importlib

Issue - State: closed - Opened by orbeckst about 1 year ago

#129 - release 1.0.2

Issue - State: closed - Opened by orbeckst about 1 year ago - 7 comments
Labels: releases

#128 - Update for py312

Pull Request - State: closed - Opened by IAlibay about 1 year ago - 3 comments

#127 - Update theme and intersphinx

Pull Request - State: closed - Opened by lilyminium about 1 year ago - 6 comments

#126 - Switch deployment workflow to re-usable action.

Pull Request - State: closed - Opened by IAlibay about 1 year ago - 1 comment

#125 - Fix docs and deploy actions

Pull Request - State: closed - Opened by IAlibay over 1 year ago - 2 comments

#124 - bundled versioneer 0.18 is incompatible with Python 3.12

Issue - State: closed - Opened by rathann over 1 year ago - 1 comment

#123 - NEP29 CI and don't trigger codecov on schedule

Pull Request - State: closed - Opened by IAlibay over 1 year ago - 1 comment

#122 - Impossible reading .ccp4 data

Issue - State: closed - Opened by plongo-fzj over 1 year ago - 4 comments

#121 - CI cron job + update to use miniforge

Pull Request - State: closed - Opened by IAlibay almost 2 years ago - 1 comment

#120 - updated pypi-publish action

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

#119 - Outdated deploy action?

Issue - State: closed - Opened by RMeli over 2 years ago - 1 comment
Labels: CI

#118 - Release 1.0.1 conda

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

#117 - Remove pull_request trigger for deploy action

Pull Request - State: closed - Opened by IAlibay over 2 years ago - 1 comment

#116 - Update deploy.yaml to trigger on tag

Pull Request - State: closed - Opened by IAlibay over 2 years ago - 1 comment

#115 - Try to fix deployment tag version

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

#114 - bump python to 3.8 for docs action

Pull Request - State: closed - Opened by IAlibay over 2 years ago - 6 comments

#113 - Strict python minimum version for install (Issue #112) and auto-deployment via actions

Pull Request - State: closed - Opened by IAlibay over 2 years ago - 7 comments

#112 - Update setup to be NEP29 compliant

Issue - State: closed - Opened by IAlibay over 2 years ago - 7 comments
Labels: installation, CI

#111 - adopt NEP 29

Pull Request - State: closed - Opened by orbeckst over 2 years ago - 4 comments

#110 - removed CCP4 module

Pull Request - State: closed - Opened by orbeckst over 2 years ago - 6 comments

#109 - Read (and write) triclinic MRC files

Issue - State: open - Opened by tluchko over 2 years ago - 1 comment
Labels: enhancemen, format-MRC, help-welcome

#108 - Add support for writing MRC files

Issue - State: open - Opened by tluchko over 2 years ago - 1 comment
Labels: enhancemen, format-MRC, help-welcome

#107 - remove CCP4 module

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

#106 - improved docs for core.Grid

Pull Request - State: closed - Opened by orbeckst over 2 years ago - 6 comments

#105 - Add py3.10 to gh actions and see what happens.

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

#104 - run RTD with CI

Issue - State: closed - Opened by orbeckst almost 3 years ago - 3 comments
Labels: documentation, CI

#103 - release 0.7.0

Issue - State: closed - Opened by orbeckst almost 3 years ago - 6 comments
Labels: releases

#102 - adopt NEP29

Issue - State: closed - Opened by orbeckst almost 3 years ago - 2 comments
Labels: Python3, CI

#101 - support Python 3.10

Issue - State: closed - Opened by orbeckst almost 3 years ago - 5 comments
Labels: Python3, testing, CI

#100 - use mrcfile library for MRC/CCP4 file parsing

Pull Request - State: closed - Opened by orbeckst almost 3 years ago - 15 comments

#99 - gzip files cannot be opened in Windows Python 2.7

Issue - State: closed - Opened by orbeckst about 3 years ago
Labels: defect

#98 - finalize for 0.6.0

Pull Request - State: closed - Opened by orbeckst about 3 years ago - 2 comments

#97 - release 0.6.0

Issue - State: closed - Opened by orbeckst about 3 years ago - 1 comment
Labels: releases

#96 - do not include version in sitemap

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

#95 - sitemap.xml contains broken links

Issue - State: closed - Opened by orbeckst about 3 years ago

#94 - make CI checks mandatory

Issue - State: closed - Opened by orbeckst about 3 years ago - 1 comment
Labels: CI

#93 - Auto-populate authors in docs

Issue - State: open - Opened by IAlibay about 3 years ago - 4 comments

#92 - try to fix doc deployment

Pull Request - State: closed - Opened by IAlibay about 3 years ago - 7 comments

#91 - Docs deployment broken

Issue - State: closed - Opened by IAlibay about 3 years ago

#90 - [MAINT] Add gh actions CI

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

#89 - Add more digits to the delta of openDX

Pull Request - State: closed - Opened by xiki-tempula about 3 years ago - 3 comments

#88 - Use scientific notation for the delta representation

Issue - State: closed - Opened by xiki-tempula about 3 years ago - 9 comments
Labels: format-OpenDX

#87 - The double quotation mark in DX file format cannot be read by APBS

Issue - State: closed - Opened by xiki-tempula over 3 years ago - 2 comments

#86 - MAINT: Switch from Travis to Github actions for CI

Issue - State: closed - Opened by IAlibay almost 4 years ago - 2 comments
Labels: CI

#85 - MNT: Stop using ci-helpers in appveyor.yml

Issue - State: closed - Opened by pllim about 4 years ago - 2 comments
Labels: CI

#84 - Make interpolation outside of known map 0.

Pull Request - State: closed - Opened by jvermaas over 4 years ago - 7 comments

#83 - CCP4 file format is out of date

Issue - State: closed - Opened by tluchko over 4 years ago - 6 comments
Labels: format-MRC

#82 - update privacy notice

Pull Request - State: closed - Opened by orbeckst over 4 years ago - 1 comment

#81 - travis CI Python 2.7 fails due to sphinx/sphinx-sitemap installation issue

Issue - State: closed - Opened by orbeckst over 4 years ago

#80 - change doc style to MDA/UserGuide 1.0.0

Issue - State: closed - Opened by orbeckst over 4 years ago
Labels: documentation

#79 - add GoatCounter tracking to docs

Issue - State: closed - Opened by orbeckst over 4 years ago - 1 comment
Labels: documentation

#78 - Fix Centers function

Pull Request - State: open - Opened by acruzpr over 4 years ago - 7 comments

#77 - Centers fucntion is not giving the right coordinates

Issue - State: open - Opened by acruzpr over 4 years ago - 11 comments

#76 - Wrong conversion from CCP4 to DX

Issue - State: closed - Opened by nezix almost 5 years ago - 5 comments
Labels: defect, format-OpenDX, format-MRC

#75 - Support for old UHBD grid files

Issue - State: open - Opened by eloyfelix almost 5 years ago

#74 - fix multiple init calls

Pull Request - State: closed - Opened by eloyfelix almost 5 years ago - 1 comment

#73 - multiple Grid init calls can break extended Grid classes

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

#72 - fix #71 init of core.Grid metadata

Pull Request - State: closed - Opened by ReneHamburger1993 about 5 years ago - 2 comments

#71 - core.Grid metadata badly initialized

Issue - State: closed - Opened by ReneHamburger1993 about 5 years ago - 1 comment
Labels: defect

#70 - read APBS .dx.gz generated grids

Pull Request - State: closed - Opened by eloyfelix about 5 years ago - 16 comments

#69 - Incomplete documentation for properties

Issue - State: closed - Opened by VVelda about 5 years ago - 1 comment
Labels: documentation

#68 - release 1.0.0

Issue - State: closed - Opened by orbeckst over 5 years ago - 3 comments
Labels: releases

#67 - better handling of Grid initialization

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

#66 - Installation from master not detected by MDAnalysis

Issue - State: closed - Opened by RMeli over 5 years ago - 2 comments
Labels: installation, question

#65 - more tests/fixes

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

#64 - Grid.save(filename) mangles filename

Issue - State: closed - Opened by orbeckst over 5 years ago
Labels: defect

#63 - improves inheritance of Grid

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

#62 - release 0.4.1

Issue - State: closed - Opened by orbeckst over 5 years ago - 1 comment
Labels: releases

#61 - run tests on AppVeyor

Pull Request - State: closed - Opened by orbeckst over 5 years ago - 2 comments

#60 - fix reading of nrstart and ncstart in CCP4 format

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

#59 - AttributeError: 'Grid' object has no attribute 'grid'

Issue - State: closed - Opened by StefanGIT almost 6 years ago - 6 comments

#58 - Work around more DX parsing issues by other apps

Pull Request - State: closed - Opened by giacomofiorin about 6 years ago - 8 comments

#57 - Bug in CCP4.py

Issue - State: closed - Opened by Digp about 6 years ago - 2 comments
Labels: wrong results, defect

#56 - Problems inheriting from gridData's Grid class

Issue - State: closed - Opened by AstroMike about 6 years ago - 3 comments
Labels: defect

#55 - change test_write_dx_value_error to be arch/compiler agnostic

Pull Request - State: closed - Opened by orbeckst over 6 years ago - 2 comments

#54 - CCP4 byteorder detection

Pull Request - State: closed - Opened by orbeckst over 6 years ago - 3 comments
Labels: work in progress

#53 - converted tests from nosetest to pytest

Pull Request - State: closed - Opened by orbeckst over 6 years ago - 6 comments

#52 - Updated parsing for DX files

Pull Request - State: closed - Opened by tluchko over 6 years ago - 12 comments

#51 - gridData.tests.test_dx.test_write_dx_ValueError fails on ARM 32-bit

Issue - State: closed - Opened by rathann over 6 years ago - 6 comments
Labels: defect

#50 - gridData.tests.test_ccp4.test_ccp4 test fails on big-endian arches

Issue - State: closed - Opened by rathann over 6 years ago - 15 comments
Labels: defect, format-MRC

#49 - switch from nosetest to pytest

Issue - State: closed - Opened by orbeckst over 6 years ago
Labels: testing

#48 - create sitemap.xml

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

#47 - create appveyor config

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

#46 - Grid parsing error (non-standard format)

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

#45 - use longdouble instead of float128 in test_write_dx_ValueError

Pull Request - State: closed - Opened by rathann almost 7 years ago - 6 comments

#44 - test failure: float128 in test_dx.py raises TypeError instead of ValueError

Issue - State: closed - Opened by rathann almost 7 years ago - 5 comments

#43 - update conda maintainer info

Pull Request - State: closed - Opened by kain88-de almost 7 years ago - 2 comments

#42 - updated sphinx theme

Issue - State: closed - Opened by orbeckst almost 7 years ago - 1 comment

#41 - add conda-forge procedure to MAINTAINER.md

Issue - State: closed - Opened by orbeckst almost 7 years ago
Labels: documentation, releases

#40 - add requirements file for RTD (#39)

Pull Request - State: closed - Opened by orbeckst almost 7 years ago - 1 comment

GitHub / MDAnalysis/GridDataFormats issues and pull requests