pyiron/pylammpsmpi issues and pull requests

#91 - extract_compute() with MPI gather

Pull Request - State: closed - Opened by jan-janssen almost 2 years ago
Labels: format_black

#90 - extract_compute produces different results for mpi_cores > 1

Issue - State: closed - Opened by denisstrizhkin almost 2 years ago - 12 comments

#89 - Python311

Pull Request - State: closed - Opened by jan-janssen almost 2 years ago

#88 - Switch to main

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

#87 - pylammpsmpi not running on 2 cores or more

Issue - State: closed - Opened by JB-White over 2 years ago - 3 comments

#86 - Bump mpi4py from 3.1.3 to 3.1.4

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago
Labels: dependencies

#85 - [Feature] Support for ASE structures

Issue - State: closed - Opened by jan-janssen over 2 years ago - 2 comments

#84 - Add long description

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

#83 - Release pylammpsmpi 0.0.9

Issue - State: closed - Opened by jan-janssen over 2 years ago

#82 - Update test

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

#81 - Allow custom cmdargs

Pull Request - State: closed - Opened by Leimeroth over 2 years ago - 2 comments
Labels: format_black

#80 - Rename generate_atoms to create_atoms

Pull Request - State: closed - Opened by jan-janssen over 2 years ago
Labels: format_black

#79 - Add black formatting workflow

Pull Request - State: closed - Opened by niklassiemer almost 3 years ago
Labels: format_black

#78 - Use `oversubscribe` option only for Dask clusters

Pull Request - State: closed - Opened by srmnitc almost 3 years ago - 4 comments

#77 - recall variables in python to lammps

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

#76 - Use psf/black action directly

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

#75 - Black Fix

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

#74 - Try Python 3.10

Pull Request - State: closed - Opened by jan-janssen about 3 years ago - 5 comments

#73 - Bump mpi4py from 3.1.2 to 3.1.3

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago
Labels: dependencies

#72 - Bump mpi4py from 3.1.1 to 3.1.2

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago
Labels: dependencies

#71 - Include suggestion from Thomas Nicholas

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

#70 - Bump mpi4py from 3.0.3 to 3.1.1

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago
Labels: dependencies

#69 - Use mamba for CI

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

#68 - Add black formating

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

#67 - Create .gitignore

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

#66 - Create UpdateDependabotPR.yml

Pull Request - State: closed - Opened by jan-janssen over 3 years ago - 4 comments

#65 - Try to support latest lammps version

Pull Request - State: closed - Opened by jan-janssen over 3 years ago - 3 comments

#64 - Update environment.yml

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

#63 - weekly dependency updates

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

#62 - Upgrade to GitHub-native Dependabot

Pull Request - State: closed - Opened by dependabot-preview[bot] almost 4 years ago
Labels: dependencies

#61 - Test pypi status using pip check

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

#60 - CI: use channel-priority: strict

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

#59 - Limit to Python 3.5

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

#58 - Enforce strict dependencies for conda

Pull Request - State: closed - Opened by jan-janssen about 4 years ago

#57 - Change dependencies before upload to >=

Pull Request - State: closed - Opened by jan-janssen about 4 years ago

#56 - Bump mpi4py from 3.0.2 to 3.0.3

Pull Request - State: closed - Opened by dependabot-preview[bot] about 4 years ago
Labels: dependencies

#55 - Have static dependences - prepare for Dependabot

Pull Request - State: closed - Opened by jan-janssen about 4 years ago

#54 - Create .coveralls.yml

Pull Request - State: closed - Opened by jan-janssen about 4 years ago - 4 comments

#53 - Protect master branch

Pull Request - State: closed - Opened by jan-janssen about 4 years ago

#52 - No pip update

Pull Request - State: closed - Opened by jan-janssen about 4 years ago

#51 - Test Python 3.9

Pull Request - State: closed - Opened by jan-janssen about 4 years ago

#50 - Use only Github Continuous Integration

Pull Request - State: closed - Opened by jan-janssen over 4 years ago

#49 - Use Github as primary CI

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

#48 - Fix working_directory bug

Pull Request - State: closed - Opened by jan-janssen over 4 years ago

#47 - Dependabot couldn't authenticate with https://pypi.python.org/simple/

Issue - State: closed - Opened by dependabot-preview[bot] over 4 years ago

#46 - Add code of conduct

Pull Request - State: closed - Opened by jan-janssen over 4 years ago

#45 - Switch from pytest to unittest

Pull Request - State: closed - Opened by jan-janssen over 4 years ago - 3 comments

#44 - Hide internal classes in utils

Pull Request - State: closed - Opened by jan-janssen over 4 years ago

#43 - Reporting pylammpsmpi in publications/thesis etc

Issue - State: closed - Opened by srmnitc over 4 years ago - 6 comments

#42 - Output file locations when submitting to dask cluster

Issue - State: closed - Opened by srmnitc almost 5 years ago - 3 comments
Labels: bug

#41 - [Bug] Test core dependency

Issue - State: closed - Opened by jan-janssen almost 5 years ago - 5 comments
Labels: bug

#40 - [Idea] Add integration tests

Issue - State: open - Opened by srmnitc almost 5 years ago
Labels: enhancement

#39 - Try to fix the compute bug

Pull Request - State: closed - Opened by jan-janssen almost 5 years ago

#38 - Examples not working

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

#37 - Mainly cosmetic changes

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

#36 - Use mode local as default

Pull Request - State: closed - Opened by jan-janssen almost 5 years ago

#35 - Communication with the MPI process

Issue - State: closed - Opened by jan-janssen almost 5 years ago - 4 comments

#34 - Test deploy to pypi

Pull Request - State: closed - Opened by jan-janssen almost 5 years ago

#33 - add travis once more

Pull Request - State: closed - Opened by srmnitc almost 5 years ago - 2 comments

#32 - Dask integration

Pull Request - State: closed - Opened by srmnitc almost 5 years ago - 13 comments

#31 - add return statements to force wait until a command execution is fini…

Pull Request - State: closed - Opened by srmnitc almost 5 years ago

#30 - Waiting until a command is executed

Issue - State: closed - Opened by srmnitc almost 5 years ago - 4 comments

#29 - Fix create atoms

Pull Request - State: closed - Opened by srmnitc almost 5 years ago

#28 - [Feature] Communication of lammps errors

Issue - State: open - Opened by srmnitc almost 5 years ago - 3 comments
Labels: enhancement

#27 - Using commands directly throws error

Issue - State: closed - Opened by srmnitc almost 5 years ago - 9 comments

#26 - Python seems to automatically delete the subprocess

Issue - State: closed - Opened by srmnitc almost 5 years ago - 4 comments

#25 - Add init file

Pull Request - State: closed - Opened by jan-janssen almost 5 years ago

#24 - Strange problem

Issue - State: closed - Opened by srmnitc almost 5 years ago - 2 comments

#23 - Update socket to master

Pull Request - State: closed - Opened by jan-janssen almost 5 years ago

#22 - socket connection stuck

Issue - State: closed - Opened by srmnitc almost 5 years ago - 16 comments

#21 - Python 2.7 is not supported

Pull Request - State: closed - Opened by jan-janssen almost 5 years ago

#20 - Docs

Pull Request - State: closed - Opened by srmnitc almost 5 years ago

#19 - Pip package broken

Issue - State: closed - Opened by jan-janssen almost 5 years ago - 2 comments

#18 - Add versioneer

Pull Request - State: closed - Opened by jan-janssen almost 5 years ago

#17 - Push to pypi

Pull Request - State: closed - Opened by jan-janssen almost 5 years ago

#16 - Socket interface

Pull Request - State: closed - Opened by jan-janssen almost 5 years ago

#15 - About Queuing systems

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

#14 - Setting up documentation

Issue - State: closed - Opened by srmnitc almost 5 years ago - 6 comments

#13 - Cosmetic changes for user-friendliness

Pull Request - State: closed - Opened by srmnitc almost 5 years ago

#12 - update authors

Pull Request - State: closed - Opened by jan-janssen almost 5 years ago

#11 - debug travis

Pull Request - State: closed - Opened by srmnitc almost 5 years ago

#10 - Kill error

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

#9 - Test MPI with Lammps

Pull Request - State: closed - Opened by jan-janssen almost 5 years ago

#8 - Create pythonpackage.yml

Pull Request - State: closed - Opened by srmnitc almost 5 years ago

#7 - Release

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

#6 - License

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

#5 - Fix travis

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

#4 - Modified pylammpsmpi

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

#3 - About PyLammps

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

#2 - `ImportError: cannot import name 'LammpsLibrary'` when running the jupyter notebook

Issue - State: closed - Opened by srmnitc almost 5 years ago - 2 comments

#1 - Hi @srmnitc

Issue - State: closed - Opened by jan-janssen almost 5 years ago - 5 comments

GitHub / pyiron/pylammpsmpi issues and pull requests