mphowardlab/lammpsio issues and pull requests

#69 - Update `copy_from` portion of `DumpFile` to work with topology

Issue - State: open - Opened by clpetix about 1 month ago

#68 - Fix minor errors in converting with topology and writing topology to file

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

#67 - Add documentation of the LabelMaps in the README.md file

Issue - State: open - Opened by clpetix about 2 months ago - 1 comment
Labels: documentation

#66 - Make sure that an appropriate atom style is set when topology is present

Issue - State: open - Opened by clpetix about 2 months ago
Labels: bug

#65 - Only return True in has_ methods if self._N > 0

Issue - State: open - Opened by clpetix about 2 months ago
Labels: bug

#64 - Update test dependencies

Pull Request - State: closed - Opened by mphoward about 2 months ago

#63 - Add Python 3.13 to test configuration

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

#62 - Remove support for Python 3.8

Pull Request - State: closed - Opened by mphoward about 2 months ago

#61 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 2 months ago

#60 - Bump pypa/gh-action-pypi-publish from 1.10.2 to 1.10.3

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

#59 - Check that property is set in the conversion methods

Pull Request - State: closed - Opened by clpetix about 2 months ago - 3 comments
Labels: bug

#58 - GSD properties not set when working directly with `Frame` causes errors

Issue - State: closed - Opened by clpetix about 2 months ago
Labels: bug

#57 - Bump pypa/gh-action-pypi-publish from 1.10.1 to 1.10.2

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

#56 - Bump pypa/gh-action-pypi-publish from 1.10.0 to 1.10.1

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

#55 - Bump pypa/gh-action-pypi-publish from 1.9.0 to 1.10.0

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

#54 - Add support for interconversion from data to gsd

Pull Request - State: closed - Opened by clpetix 5 months ago - 6 comments
Labels: enhancement

#53 - Make lammpsio compatible with NumPy 2

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

#52 - Bump pypa/gh-action-pypi-publish from 1.8.14 to 1.9.0

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies

#51 - Support reading from / writing to scaled or unwrapped coordinates

Issue - State: open - Opened by PhilLecl 6 months ago - 1 comment

#50 - Add wrapping and scaling methods to class Box

Pull Request - State: open - Opened by PhilLecl 6 months ago - 1 comment

#49 - Fix typo

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

#48 - Test lammpsio with LAMMPS

Issue - State: open - Opened by mphoward 6 months ago

#47 - Fix reading/writing dumps with triclinic boxes

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

#46 - Bug in reading/writing dumps with triclinic boxes

Issue - State: closed - Opened by PhilLecl 6 months ago - 1 comment

#45 - Support zstd compressed dumps

Issue - State: closed - Opened by mphoward 7 months ago

#44 - Add optional support for zstd-compressed dumps

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

#43 - Fix image validation of dump schema

Pull Request - State: closed - Opened by mayukh33 7 months ago - 3 comments

#42 - Potential bug in dump schema validation

Issue - State: closed - Opened by PhilLecl 7 months ago - 3 comments
Labels: good first issue

#41 - Bump actions/setup-python from 4 to 5

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago
Labels: dependencies

#40 - Bump pypa/gh-action-pypi-publish from 1.5.1 to 1.8.14

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago
Labels: dependencies

#39 - Bump actions/checkout from 3 to 4

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago
Labels: dependencies

#38 - Update lammpsio packaging

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

#37 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 8 months ago

#36 - Add support for converting topology between gsd and LAMMPS data files.

Issue - State: closed - Opened by clpetix 8 months ago
Labels: enhancement

#35 - Add support for topology

Pull Request - State: closed - Opened by clpetix 10 months ago - 9 comments

#34 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 11 months ago

#33 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 1 year ago

#32 - Fix compatibility with GSD 3

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

#31 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] over 1 year ago

#30 - Add conda installation and stats

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

#29 - Update install instructions to include conda-forge

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

#28 - Embed version in package

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

#27 - Embed version in package

Issue - State: closed - Opened by mphoward over 1 year ago

#26 - Do not specify precision on numpy types

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

#25 - Break classes into separate modules for readability

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

#24 - Support interconversion with HOOMD GSD format

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

#23 - Refactor code style

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

#22 - Read schema from dump files

Pull Request - State: closed - Opened by mphoward about 2 years ago

#21 - Fix reading box bounds from dump file

Pull Request - State: closed - Opened by mphoward about 2 years ago

#20 - DumpFile should contain column headers

Issue - State: closed - Opened by mphoward about 2 years ago

#19 - DumpFile writes/reads box bounds incorrectly

Issue - State: closed - Opened by mphoward about 2 years ago

#18 - Add ability for dump file to copy from snapshot

Pull Request - State: closed - Opened by mphoward about 2 years ago

#17 - Add atom indexes to snapshots

Pull Request - State: closed - Opened by mphoward about 2 years ago

#16 - Revise typos in README file and add badge

Pull Request - State: closed - Opened by mphoward about 2 years ago

#15 - Atom id is not necessarily compact

Issue - State: closed - Opened by mphoward about 2 years ago

#14 - Add support for topology

Issue - State: closed - Opened by mphoward about 2 years ago

#13 - Convert between LAMMPS and GSD format

Issue - State: closed - Opened by mphoward about 2 years ago - 2 comments

#12 - Fix typos in README

Issue - State: closed - Opened by mphoward about 2 years ago

#11 - Add calculation features to box

Issue - State: open - Opened by mphoward about 2 years ago - 1 comment

#10 - Copy from data file in dump file

Issue - State: closed - Opened by mphoward about 2 years ago

#9 - Build and host documentation

Issue - State: open - Opened by mphoward about 2 years ago

#8 - Prepare code for initial release

Pull Request - State: closed - Opened by mphoward about 2 years ago

#7 - Unit tests for all code

Pull Request - State: closed - Opened by mphoward about 2 years ago

#6 - Support triclinic boxes

Pull Request - State: closed - Opened by mphoward about 2 years ago

#5 - Package for PyPI

Pull Request - State: closed - Opened by mphoward about 2 years ago

#4 - Support pip installation

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

#3 - Remove self references from create classmethod

Pull Request - State: closed - Opened by mphoward almost 3 years ago

#2 - Read LAMMPS data files as snapshots

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

#1 - Add method to find starts of frames, get length of dump file

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

GitHub / mphowardlab/lammpsio issues and pull requests