datreant/MDSynthesis issues and pull requests

#83 - Order of Treants in a Bundle

Issue - State: closed - Opened by sperezconesa about 5 years ago - 3 comments

#82 - add "use datreant" to README

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

#81 - Two different documentations online?

Issue - State: open - Opened by sperezconesa about 5 years ago - 1 comment

#80 - Is it possible to store in data or somewhere else files or paths to them?

Issue - State: open - Opened by sperezconesa about 5 years ago - 8 comments

#79 - allow develop builds to fail

Pull Request - State: closed - Opened by kain88-de over 6 years ago - 1 comment

#78 - WIP: updating docs in preparation for 1.0.0 release

Pull Request - State: open - Opened by dotsdl over 6 years ago - 2 comments

#77 - Add conversion script from 0.8 to 1.0

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

#76 - So much faster!

Issue - State: open - Opened by kaceyaurum almost 7 years ago - 1 comment
Labels: fanmail

#75 - Error when using sim.tags/sim.categories

Issue - State: open - Opened by kaceyaurum almost 7 years ago - 3 comments

#74 - add conversion script from 0.8 to 1.0

Issue - State: closed - Opened by kain88-de almost 7 years ago - 3 comments

#73 - Changes made to work with upstream changes in datreant

Pull Request - State: closed - Opened by dotsdl almost 7 years ago

#72 - Data member

Pull Request - State: closed - Opened by kain88-de about 7 years ago - 8 comments

#71 - python 3 release?

Issue - State: closed - Opened by kain88-de about 7 years ago - 3 comments

#70 - update to datreant.core changes

Pull Request - State: closed - Opened by kain88-de over 7 years ago - 25 comments
Labels: help wanted

#69 - add build using development version of datreant

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

#68 - Removing all tags/categories

Issue - State: closed - Opened by kaceyaurum almost 8 years ago - 2 comments

#67 - Move to MDAnalysis org

Issue - State: closed - Opened by kain88-de almost 8 years ago - 9 comments

#66 - Update MANIFEST.in

Pull Request - State: closed - Opened by kain88-de almost 8 years ago - 1 comment

#65 - Remove Sim treanttype

Issue - State: closed - Opened by dotsdl almost 8 years ago - 3 comments

#64 - make a 1.0 release?

Issue - State: open - Opened by orbeckst about 8 years ago - 11 comments

#63 - Update mda dependency

Pull Request - State: closed - Opened by kain88-de over 8 years ago - 5 comments

#62 - The current release doesn't work with MDAnalysis 0.16.0dev

Issue - State: closed - Opened by kain88-de over 8 years ago - 3 comments

#61 - handle folders with several simulations

Issue - State: closed - Opened by kain88-de over 8 years ago - 2 comments

#60 - create sim from existing Treant

Issue - State: closed - Opened by kain88-de over 8 years ago - 4 comments
Labels: question

#59 - Support auxilliaries in Universe definitions

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

#58 - add conda install instructions

Pull Request - State: closed - Opened by kain88-de over 8 years ago - 1 comment

#57 - update conda build recipe

Pull Request - State: closed - Opened by kain88-de almost 9 years ago - 2 comments

#56 - Add conda build script

Pull Request - State: closed - Opened by kain88-de almost 9 years ago - 1 comment

#55 - Sim stores universe kwargs if possible; refactored atomselections to address confusing API

Pull Request - State: closed - Opened by dotsdl almost 9 years ago - 3 comments

#54 - WIP: Removed public udef from Sims

Pull Request - State: closed - Opened by richardjgowers almost 9 years ago - 2 comments

#53 - More tests for Sim.universe setting

Pull Request - State: closed - Opened by richardjgowers almost 9 years ago

#52 - Setting Sim.universe to universe with chain reader doesn't work

Issue - State: closed - Opened by richardjgowers almost 9 years ago - 1 comment
Labels: bug

#51 - Edited sims.rst

Pull Request - State: closed - Opened by sseyler almost 9 years ago - 1 comment

#50 - Edited install.rst

Pull Request - State: closed - Opened by sseyler almost 9 years ago

#49 - Added tests for Universe setter typeerror

Pull Request - State: closed - Opened by richardjgowers almost 9 years ago - 1 comment

#48 - first release

Issue - State: closed - Opened by orbeckst almost 9 years ago - 12 comments
Labels: priority high

#47 - One Sim, one Universe: remove multiple Universes functionality

Issue - State: closed - Opened by dotsdl almost 9 years ago - 15 comments
Labels: enhancement, priority high, API

#46 - failed to store DataFrame with column multi-index

Issue - State: closed - Opened by orbeckst about 9 years ago - 4 comments

#45 - JSON now used for Sim statefile backends

Pull Request - State: closed - Opened by dotsdl about 9 years ago - 4 comments
Labels: priority high, fileformat

#44 - Failing in adding a Universe creates bad state

Issue - State: closed - Opened by richardjgowers about 9 years ago - 2 comments
Labels: bug, priority high

#43 - upgrade needed to work with MDAnalysis 0.11.0?

Issue - State: closed - Opened by orbeckst over 9 years ago - 3 comments
Labels: priority medium, dependency

#42 - Add tests for checking limitations of organizational patterns

Issue - State: closed - Opened by dotsdl over 9 years ago - 1 comment
Labels: quality/tests, priority medium

#41 - Need iterator for Universes aggregator

Issue - State: closed - Opened by dotsdl over 9 years ago
Labels: enhancement, priority medium

#40 - Remove core elements of MDSynthesis that have moved to datreant

Issue - State: closed - Opened by dotsdl over 9 years ago - 1 comment
Labels: priority high

#39 - Build in mechanism to state files to reclaim space

Issue - State: closed - Opened by dotsdl over 9 years ago - 2 comments
Labels: question, quality/tests, priority low

#38 - Split off MDSynthesis core into another package?

Issue - State: closed - Opened by dotsdl over 9 years ago - 16 comments
Labels: question

#37 - Make addition of Containers yield a Bundle

Issue - State: closed - Opened by dotsdl over 9 years ago - 1 comment
Labels: enhancement

#36 - Need mechanism for updating file schema from previous versions.

Issue - State: closed - Opened by dotsdl over 9 years ago - 5 comments
Labels: quality/tests, docs

#35 - Data aggregator doesn't have keys method

Issue - State: closed - Opened by richardjgowers over 9 years ago - 1 comment
Labels: bug

#34 - Added ability to use AtomGroups as selections

Pull Request - State: closed - Opened by richardjgowers over 9 years ago - 3 comments

#33 - Simplified comparison operators in Container class

Pull Request - State: closed - Opened by richardjgowers over 9 years ago - 2 comments

#32 - Simplified comparison operators in Container class

Pull Request - State: closed - Opened by richardjgowers over 9 years ago - 2 comments

#31 - Using Sim selections

Issue - State: closed - Opened by richardjgowers over 9 years ago - 3 comments
Labels: enhancement

#30 - Pickled Python data structures cannot be modified in append mode

Issue - State: closed - Opened by cing over 9 years ago - 2 comments

#29 - Cryptic error on opening Sim with conflicting name with file in working directory

Issue - State: closed - Opened by cing over 9 years ago - 4 comments
Labels: bug

#28 - Crashes when opening scalar numpy arrays

Issue - State: closed - Opened by cing over 9 years ago - 1 comment

#27 - renaming universes?

Issue - State: closed - Opened by orbeckst over 9 years ago - 1 comment
Labels: question

#26 - online docs are missing class/function reference manual

Issue - State: closed - Opened by orbeckst over 9 years ago - 1 comment
Labels: docs

#25 - Sim should take a real MDAnalysis.Universe instance, too

Issue - State: closed - Opened by orbeckst over 9 years ago - 16 comments
Labels: enhancement

#24 - Design of ContainerFile / Tags system

Issue - State: closed - Opened by richardjgowers almost 10 years ago - 6 comments

#23 - Slight bump to containers test coverage

Pull Request - State: closed - Opened by richardjgowers almost 10 years ago - 1 comment

#22 - Need stress tests for file locking / concurrency

Issue - State: closed - Opened by dotsdl almost 10 years ago - 1 comment
Labels: quality/tests

#21 - Make Data iterable, accessible with list of data names.

Issue - State: closed - Opened by dotsdl almost 10 years ago
Labels: enhancement

#20 - Storing 1D DataFrame gives Pandas TypeError on retrieval

Issue - State: closed - Opened by cing almost 10 years ago - 4 comments

#19 - Make name and location setters get exclusive lock

Issue - State: closed - Opened by dotsdl almost 10 years ago - 1 comment
Labels: bug, question

#18 - Add globbing syntax to Bundle.

Issue - State: closed - Opened by dotsdl almost 10 years ago - 1 comment
Labels: enhancement

#17 - Add map method to Group.members (and Bundle)

Issue - State: closed - Opened by dotsdl almost 10 years ago
Labels: enhancement

#16 - Universes and members should be locateable by relative paths.

Issue - State: closed - Opened by dotsdl almost 10 years ago - 4 comments
Labels: bug, enhancement

#15 - Allow globbing syntax for universe definitions.

Issue - State: closed - Opened by dotsdl almost 10 years ago - 2 comments
Labels: enhancement, question

#14 - Allow globbing syntax for Data.remove().

Issue - State: closed - Opened by dotsdl about 10 years ago - 1 comment
Labels: enhancement

#13 - Need test coverage of Sims and Groups.

Issue - State: closed - Opened by dotsdl about 10 years ago - 12 comments
Labels: help wanted, quality/tests

#12 - Categories.add() silently fails for some invalid entry methods

Issue - State: closed - Opened by dotsdl about 10 years ago
Labels: bug

#11 - module naming not PEP8 compliant

Issue - State: closed - Opened by orbeckst about 10 years ago - 3 comments
Labels: question

#10 - raise KeyError instead of NoSuchNodeError

Issue - State: closed - Opened by orbeckst about 10 years ago - 1 comment
Labels: bug, help wanted

#9 - ``Group.members`` should also allow indexing by member name

Issue - State: closed - Opened by dotsdl about 10 years ago - 1 comment
Labels: enhancement

#8 - Make common convenience methods for aggregating data for ``Group.members`` and ``Bundle``.

Issue - State: closed - Opened by dotsdl about 10 years ago - 2 comments
Labels: enhancement

#7 - Add top-level functions for manipulating/making Sims and Groups

Issue - State: closed - Opened by dotsdl about 10 years ago - 1 comment
Labels: enhancement

#6 - Need clear definition for when Containers use logging vs. when they throw exceptions

Issue - State: closed - Opened by dotsdl about 10 years ago - 1 comment
Labels: question

#5 - Make Sims and Groups read-only usable

Issue - State: closed - Opened by dotsdl about 10 years ago - 2 comments
Labels: enhancement

#4 - Add keywords to the Universes.activate() method for loading only topology or some subset of trajectories in definition.

Issue - State: closed - Opened by dotsdl about 10 years ago - 1 comment
Labels: enhancement

GitHub / datreant/MDSynthesis issues and pull requests