Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / alchemistry/alchemlyb issues and pull requests

#424 - Line too long

Pull Request - State: closed - Opened by evidencebp about 1 month ago - 1 comment

#422 - correct error in tutorial for plot_convergence()

Pull Request - State: closed - Opened by spackman about 2 months ago - 1 comment

#420 - Pylint alerts corrections as part of intervention experiment

Pull Request - State: open - Opened by evidencebp about 2 months ago - 1 comment

#419 - Pylint alerts corrections as part of intervention experiment

Issue - State: open - Opened by evidencebp about 2 months ago - 17 comments

#418 - [CI] windows: micromamba pip installation from zip fails

Issue - State: open - Opened by orbeckst 2 months ago
Labels: bug, CI

#417 - update action/checkout

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

#416 - update actions/checkout

Issue - State: closed - Opened by orbeckst 2 months ago
Labels: CI

#415 - add JOSS paper to docs

Issue - State: open - Opened by orbeckst 2 months ago
Labels: docs, paper

#414 - Parser for openmmtools

Issue - State: open - Opened by schuhmc 2 months ago
Labels: parsers

#413 - Pin pandas>=2.2

Issue - State: open - Opened by xiki-tempula 2 months ago - 4 comments

#410 - upgrade deploy action

Issue - State: open - Opened by orbeckst 3 months ago
Labels: CI

#409 - check low-coverage files

Issue - State: open - Opened by orbeckst 3 months ago
Labels: help wanted, testing

#408 - Pandas FutureWarning Cluttering output

Issue - State: closed - Opened by jaclark5 3 months ago

#407 - Issue futurewarning

Pull Request - State: closed - Opened by jaclark5 3 months ago - 4 comments

#406 - Add entropy and enthalpy

Pull Request - State: open - Opened by jaclark5 3 months ago - 9 comments
Labels: enhancement, estimators

#405 - 2.4.1

Pull Request - State: closed - Opened by xiki-tempula 3 months ago - 1 comment

#404 - make zenodo archive title identical to JOSS paper title

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

#403 - release 2.4.1 for JOSS paper

Issue - State: closed - Opened by orbeckst 3 months ago - 4 comments
Labels: paper, release

#402 - make zenodo title agree with paper title

Issue - State: closed - Opened by orbeckst 3 months ago
Labels: paper

#400 - How to create input without using a parser?

Issue - State: closed - Opened by 9527567 3 months ago

#399 - [doc] tutorial: use alchemlyb.concat

Pull Request - State: closed - Opened by orbeckst 3 months ago - 2 comments
Labels: docs

#398 - prepare release 2.4.0

Pull Request - State: closed - Opened by orbeckst 3 months ago - 7 comments

#397 - Resolve bug in bar_model.delta_f_ creation

Pull Request - State: closed - Opened by jaclark5 3 months ago - 1 comment

#396 - new release 2.4.0 for JOSS paper

Issue - State: closed - Opened by orbeckst 3 months ago - 3 comments
Labels: paper, release

#395 - add CITATION.cff file

Pull Request - State: closed - Opened by orbeckst 3 months ago - 7 comments

#394 - create CFF citation file

Issue - State: closed - Opened by orbeckst 3 months ago
Labels: docs, paper

#393 - zenodo did not create archive for 2.3.2

Issue - State: closed - Opened by orbeckst 3 months ago - 5 comments
Labels: paper, release

#391 - fixed one remaining wrong date in CHANGES

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

#390 - Prepare for 2.3.2

Pull Request - State: closed - Opened by xiki-tempula 3 months ago - 7 comments

#389 - release 2.3.2 for JOSS publication

Issue - State: closed - Opened by orbeckst 4 months ago - 1 comment
Labels: paper, release

#388 - fix dates in CHANGELOG

Issue - State: closed - Opened by orbeckst 4 months ago - 2 comments

#387 - Minor changes to the paper

Pull Request - State: closed - Opened by xiki-tempula 4 months ago - 3 comments

#386 - Changes to paper

Issue - State: closed - Opened by srmnitc 4 months ago - 4 comments

#385 - switch from setup.py to pyproject.toml

Issue - State: closed - Opened by orbeckst 4 months ago - 3 comments
Labels: CI, installation

#384 - replace doc footer

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

#383 - [JOSS] inconsistent author list between docs and AUTHORS

Issue - State: closed - Opened by orbeckst 4 months ago - 3 comments
Labels: docs, paper

#382 - [JOSS] Adding tutorials and link to documentation

Issue - State: closed - Opened by ryankzhu 4 months ago
Labels: docs, paper

#381 - Moving average

Pull Request - State: closed - Opened by jaclark5 4 months ago - 8 comments

#380 - Convergence of FE trajectory with moving average

Issue - State: closed - Opened by jaclark5 4 months ago - 1 comment

#379 - Add a tutorial section

Pull Request - State: closed - Opened by xiki-tempula 4 months ago - 4 comments
Labels: paper

#378 - Prepare 2.3.1

Pull Request - State: closed - Opened by xiki-tempula 5 months ago - 1 comment

#377 - Support matplotlib 3.9.0

Pull Request - State: closed - Opened by xiki-tempula 5 months ago - 4 comments

#376 - fix/update DOIs in JOSS paper draft

Issue - State: closed - Opened by orbeckst 6 months ago - 3 comments
Labels: paper

#375 - Update paper.md for authorship

Pull Request - State: closed - Opened by msoroush 6 months ago

#374 - Add affiliation

Pull Request - State: closed - Opened by brycestx 6 months ago

#373 - Update paper.md

Pull Request - State: closed - Opened by ptmerz 6 months ago

#372 - Add Irfan Alibay to paper.md

Pull Request - State: closed - Opened by IAlibay 6 months ago

#371 - Parallel read and preprocess the data

Pull Request - State: closed - Opened by xiki-tempula 6 months ago - 1 comment
Labels: enhancement, parsers, preprocessors

#370 - adopt SPEC 0 instead of NEP 29

Pull Request - State: closed - Opened by orbeckst 6 months ago - 1 comment

#369 - switch from NEP29 to SPEC0

Issue - State: closed - Opened by orbeckst 6 months ago

#368 - Move JH from Acknowledgments to Contributions

Pull Request - State: closed - Opened by jhenin 6 months ago

#367 - Add Ian Kenney to author list

Pull Request - State: closed - Opened by ianmkenney 6 months ago

#366 - Add HL to author list with affiliation

Pull Request - State: closed - Opened by lee212 6 months ago - 1 comment

#365 - Add JH to author lists, extra reference

Pull Request - State: closed - Opened by jhenin 6 months ago - 2 comments

#364 - release 2.3.0

Issue - State: closed - Opened by orbeckst 6 months ago
Labels: release

#363 - add name and minor change

Pull Request - State: closed - Opened by hl2500 7 months ago

#361 - added my name

Pull Request - State: closed - Opened by DrDomenicoMarson 7 months ago

#360 - prepare 2.3.0 release

Pull Request - State: closed - Opened by xiki-tempula 7 months ago - 1 comment

#359 - Speed up the read/preprocess in ABFE workflow

Issue - State: closed - Opened by xiki-tempula 7 months ago - 4 comments
Labels: parsers, preprocessors, workflows

#358 - Improve the error handling in the backward and forward convergence

Pull Request - State: closed - Opened by xiki-tempula 7 months ago - 2 comments

#357 - Speed up the MBAR calculation

Pull Request - State: closed - Opened by xiki-tempula 7 months ago - 2 comments

#356 - capitalize GROMACS in documentation code example

Pull Request - State: closed - Opened by helmutcarter 7 months ago

#355 - Fix #350

Pull Request - State: closed - Opened by xiki-tempula 8 months ago - 2 comments

#354 - Update versioneer

Pull Request - State: closed - Opened by xiki-tempula 8 months ago - 1 comment

#353 - clarify docs

Pull Request - State: closed - Opened by xiki-tempula 8 months ago - 1 comment
Labels: docs

#352 - alchemlyb on py 3.12 fails with versioneer issues

Issue - State: closed - Opened by orbeckst 8 months ago
Labels: bug, CI, installation

#351 - Fix #345

Pull Request - State: closed - Opened by xiki-tempula 8 months ago - 2 comments

#349 - Support for FEP calculation in LAMMPS

Issue - State: open - Opened by jaclark5 9 months ago
Labels: enhancement, LAMMPS

#348 - Lammps Support

Pull Request - State: open - Opened by jaclark5 9 months ago - 6 comments
Labels: parsers, LAMMPS

#347 - Docs clarification relating to matrix?

Issue - State: closed - Opened by davidlmobley 10 months ago - 5 comments
Labels: docs

#346 - 2.2.0 release

Pull Request - State: closed - Opened by xiki-tempula 11 months ago - 9 comments

#345 - Run the TestInit.test_nofilematch test in a tempdir

Issue - State: closed - Opened by xiki-tempula 11 months ago
Labels: testing

#344 - 2.2.0 release

Issue - State: closed - Opened by xiki-tempula 11 months ago - 3 comments

#343 - Deprecate pyarrow dependency as for pandas 3.0

Issue - State: open - Opened by xiki-tempula 11 months ago
Labels: persistence

#342 - Fix 341

Pull Request - State: closed - Opened by xiki-tempula 11 months ago - 1 comment

#341 - deprecate python 3.8

Issue - State: closed - Opened by xiki-tempula 11 months ago

#340 - Fix #331

Pull Request - State: closed - Opened by xiki-tempula 11 months ago - 3 comments

#339 - MRS comments

Pull Request - State: closed - Opened by mrshirts 11 months ago - 2 comments

#338 - Fix 337

Pull Request - State: closed - Opened by xiki-tempula 12 months ago - 2 comments

#337 - `statistical_inefficiency` should raise an error when not given `series`

Issue - State: closed - Opened by VOD555 12 months ago - 1 comment

#336 - Installing into Python 3.9 and 3.10 environments pulls in the wrong version of jaxlib

Issue - State: closed - Opened by lohedges about 1 year ago - 14 comments
Labels: wontfix, installation

#335 - error when running abfe workflow-possible installation issue

Issue - State: closed - Opened by lwhitm1 about 1 year ago - 15 comments

#331 - Parquet file can now save metadata

Issue - State: closed - Opened by xiki-tempula over 1 year ago
Labels: enhancement, docs, persistence

#330 - Handling with nan values in amber output files

Issue - State: closed - Opened by Dead-fisher over 1 year ago - 6 comments

#329 - Help needed for plotting convergence curves

Issue - State: closed - Opened by pallavsen007 over 1 year ago - 3 comments

#328 - JOSS paper

Pull Request - State: closed - Opened by xiki-tempula over 1 year ago - 62 comments
Labels: paper

#327 - Make JAX optional

Issue - State: open - Opened by xiki-tempula over 1 year ago - 2 comments
Labels: installation

#326 - ValueError will be raised if concatenated amber output file has been ingested

Pull Request - State: closed - Opened by xiki-tempula over 1 year ago - 4 comments

#325 - The statistical inefficiency is logged at the debug level

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

#324 - Correct the old style logging.

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

#323 - Correct some logging messages

Issue - State: closed - Opened by xiki-tempula over 1 year ago
Labels: bug, logging

#322 - Enable MBAR to do bootstrap error estimation

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

#321 - New dependency to be added to the 2.1.0 release

Issue - State: closed - Opened by xiki-tempula over 1 year ago - 8 comments
Labels: release

#320 - enable bootstrap

Issue - State: closed - Opened by xiki-tempula over 1 year ago
Labels: estimators

#319 - Fix #318

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

#317 - parquet parser for dataframe serialisation

Pull Request - State: closed - Opened by xiki-tempula over 1 year ago - 8 comments