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Issues: mosdef-hub/mbuild

mBuild 2.0 Release Discussion
#1205 opened Oct 31, 2024 by chrisjonesBSU
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63 Open 415 Closed
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Issues list

Issue with reading mol2 file and flattening the hierarchy
#1206 opened Nov 13, 2024 by CalCraven
1
mBuild 2.0 Release Discussion discussion enhancement feature
#1205 opened Oct 31, 2024 by chrisjonesBSU 2.0
numpy 2.0 support maintenance
#1204 opened Oct 30, 2024 by CalCraven
2
I think the mb.pattern.Pattern.apply method is not well tested or documented.
#1202 opened Oct 8, 2024 by CalCraven
Add a cylinder packing method to packing.py
#1199 opened Sep 26, 2024 by askforarun
1
PyBel based method get_smiles, results in inconsistent outputs
#1197 opened Aug 19, 2024 by CalCraven
mb.Compound.save() feature returns a PDB file without bonds
#1190 opened Jun 8, 2024 by Pablo-Pomares
2
Take into the forming of double bonds in Polymer builder
#1166 opened Feb 5, 2024 by daico007
energy minimization and rigid models
#1117 opened May 19, 2023 by chrisiacovella
ERROR when running CPM in triclinic box:
#1100 opened Apr 7, 2023 by andresordorica
@daico007
2
mbuild.Compound.energy_minimize() function fails if a GMSO formatted XML is used
#1052 opened Aug 29, 2022 by bc118
1
Energy Minimize documentation good first issue
#1046 opened Jul 21, 2022 by CalCraven
Polymer Builder issue good first issue low priority
#1045 opened Jul 21, 2022 by CalCraven
Add test cases to dihedral conversions in conversion.py
#1019 opened Mar 24, 2022 by bc118
Indices of atom loading from SMILES may not be definitive
#1008 opened Feb 17, 2022 by daico007
3
Atom type specificied in XML forcefield file should be used in as the atom type in the forcefield
#991 opened Dec 23, 2021 by GregorySchwing
1
Add an mBuild docs example of changing an existing box's dimensions and angles for the new mbuild.Box's structure. documentation good first issue
#979 opened Nov 23, 2021 by bc118
Document required vs. optional dependencies good first issue
#917 opened Jun 3, 2021 by mattwthompson
Incorrect determination of CHARMM dihedral 1-4 weighting factor in lammpsdata writer
#903 opened May 13, 2021 by rwsmith7531
1
Improper atom order incorrect in LAMMPS data writer for harmonic impropers? bug discussion high prioirty things that should be resolved asap
#899 opened May 5, 2021 by rsdefever
@rsdefever @mattwthompson
@justinGilmer @rmatsum836 @rwsmith7531
22
Add description of how surface was generated
#885 opened Apr 27, 2021 by jennyfothergill
1
Improvements to coordinate_transform.py good first issue
#884 opened Apr 27, 2021 by jennyfothergill
Fix boundingbox check for non-orthogonal boxes good first issue
#883 opened Apr 27, 2021 by jennyfothergill
1
Implement more patterns
#882 opened Apr 27, 2021 by jennyfothergill
1
Improve box handling in pybel tests good first issue
#881 opened Apr 27, 2021 by jennyfothergill
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