mosdef-hub gmso issues - Githubissues

mosdef-hub / gmso

Flexible storage of chemical topology for molecular simulation

https://gmso.mosdef.org

MIT License

52 stars 32 forks source link

issues

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Reduce tests in CI workflow

#831 chrisjonesBSU opened 5 days ago
0
[pre-commit.ci] pre-commit autoupdate

#830 pre-commit-ci[bot] closed 5 days ago
0
[pre-commit.ci] pre-commit autoupdate

#829 pre-commit-ci[bot] closed 1 week ago
1
Fix hoomd version handling in `convert_hoomd.py`

#828 chrisjonesBSU closed 2 weeks ago
2
[pre-commit.ci] pre-commit autoupdate

#827 pre-commit-ci[bot] closed 2 weeks ago
0
Pandas simplification v2

#826 CalCraven opened 3 weeks ago
3
Add and update conversions for opls and fourier potentials

#825 CalCraven opened 3 weeks ago
1
[pre-commit.ci] pre-commit autoupdate

#824 pre-commit-ci[bot] closed 3 weeks ago
0
[pre-commit.ci] pre-commit autoupdate

#823 pre-commit-ci[bot] closed 1 month ago
1
Add python 3.12 to CI workflow and environment files

#822 chrisjonesBSU closed 1 month ago
1
[pre-commit.ci] pre-commit autoupdate

#821 pre-commit-ci[bot] closed 1 month ago
0
[pre-commit.ci] pre-commit autoupdate

#820 pre-commit-ci[bot] closed 2 months ago
0
Add Ruff to pre-commit

#819 CalCraven closed 2 months ago
8
Add python 3.12 to tests and environment

#818 chrisjonesBSU closed 1 month ago
2
Support for non-element for GROMACS writer

#817 daico007 opened 2 months ago
5
[pre-commit.ci] pre-commit autoupdate

#816 pre-commit-ci[bot] closed 2 months ago
5
Fix failing LAMMPS writer test

#815 daico007 closed 2 months ago
2
Move pandas dataframe handling to external convert_dataframe module

#814 CalCraven closed 2 weeks ago
3
Update README graphic

#813 daico007 closed 3 months ago
1
Remove old Ar example

#812 daico007 closed 3 months ago
1
[pre-commit.ci] pre-commit autoupdate

#811 pre-commit-ci[bot] closed 3 months ago
1
Remove examples/argon tutorials

#810 CalCraven closed 3 months ago
0
Add TOC for GMSO paper

#809 daico007 closed 3 months ago
1
Update connection members during parameterization

#808 CalCraven closed 3 months ago
1
Add support for `hoomd.md.improper.Periodic` in `to_hoomd_forcefield`

#807 chrisjonesBSU closed 1 month ago
3
Issue with improper sorting in core.Improper

#806 CalCraven closed 3 months ago
1
Fix docs

#805 daico007 closed 3 months ago
2
[pre-commit.ci] pre-commit autoupdate

#804 pre-commit-ci[bot] closed 4 months ago
1
Update docs landing page

#803 daico007 closed 4 months ago
2
Fix order of matching when atomtyping

#802 daico007 closed 5 months ago
1
Priority when parameterizing connection is flipped

#801 daico007 closed 5 months ago
0
[pre-commit.ci] pre-commit autoupdate

#800 pre-commit-ci[bot] closed 5 months ago
1
Edits for JOSS paper

#799 CalCraven closed 5 months ago
2
Update paper.bib

#798 daico007 closed 5 months ago
1
First draft for GMSO paper

#797 daico007 closed 5 months ago
3
Sorting of improper types

#796 CalCraven closed 5 months ago
1
JSON handling for parameterized topologies

#795 CalCraven closed 5 months ago
5
Write charge in elementary charge unit (XML writer)

#794 daico007 closed 5 months ago
1
Fix to bug in handling charge loading for JSON serialization

#793 CalCraven closed 6 months ago
1
Bug in Elementary charges in json loading

#792 CalCraven closed 6 months ago
2
[pre-commit.ci] pre-commit autoupdate

#791 pre-commit-ci[bot] closed 6 months ago
1
[pre-commit.ci] pre-commit autoupdate

#790 pre-commit-ci[bot] closed 6 months ago
1
Update Dockerfile

#789 daico007 closed 6 months ago
1
Tests failing with `unyt 3.0`

#788 chrisjonesBSU closed 7 months ago
0
Lammps charmm dihedrals

#787 CalCraven closed 5 months ago
4
Adjust molecule handling to be consistently set as 0 index

#786 CalCraven closed 5 months ago
2
Issue with Molecule numbering

#785 CalCraven closed 5 months ago
2
[pre-commit.ci] pre-commit autoupdate

#784 pre-commit-ci[bot] closed 7 months ago
1
Dihedral Improper sorting not compatible with (via mosdef-GOMC) NAMD

#783 bc118 closed 4 months ago
4
Add `to_xml` method to Topology

#782 chrisjonesBSU closed 7 months ago
3