Related Issues (20)
- mbuild.Compound.energy_minimize() function fails if a GMSO formatted XML is used HOT 1
- Charge units for create_hoomd_forcefield HOT 5
- The lattice builder won't check for element information if loaded from CIF
- When Alkane(n=2, cap_front=False, cap_end=False) the output is n=1
- Order bonds, angles, and dihedrals consistently for lammpsdata files HOT 9
- Cannot number compounds in write_lammpsdata
- OpenBabel energy minimization fails if Compound.name does not contain an element symbol
- Different behavior in `fill_box` and `fill_region`. `fill_region` errors when using a list of Compounds HOT 5
- kwargs not passed from compound.to_gmso to conversion.to_gmso
- Compound.bonds() performance prohibitively slow as system size increases HOT 3
- lammpsdatawrite prevent scaling of LJ unit charges
- CI stops running because tests are using too much memory.
- Dihedral phi in lammpsdata writer is incorrectly written as a float HOT 1
- Cassandra mcf writer uses fewer decimal places for LJ parameters than other writers.
- Plot hierarchy of a compound
- ERROR when running CPM in triclinic box: HOT 2
- FoyerError: Found no types for atom 0 (None) when saving LAMMPS file HOT 1
- Missing dependent
- Performance improvements for large compounds HOT 2
- Readthedocs build fails for PR
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