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Add more documentation, rework hoomd force obj creation, add methods to save potential table files and pickle forcefields #36

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Feb 27, 2024
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12 changes: 7 additions & 5 deletions environment.yml
Original file line number Diff line number Diff line change
Expand Up @@ -2,10 +2,12 @@ name: msibi
channels:
- conda-forge
dependencies:
- cuda-version==11.8
- freud>=2.13
- gsd>=3.0
- hoomd>=4.0
- cmeutils
- cuda-version=11.8
- freud >=2.13
- gsd >=3.0
- hoomd >=4.0
- python >=3.9
- pandas
- cmeutils >=1.2
- more-itertools
- jupyter
13 changes: 7 additions & 6 deletions msibi/__init__.py
Original file line number Diff line number Diff line change
@@ -1,9 +1,10 @@
from msibi.optimize import MSIBI
from msibi.forces import Pair, Bond, Angle, Dihedral
from msibi.potentials import *
from msibi.state import State
from msibi.__version__ import __version__
from msibi import utils
from .state import State
from .forces import Pair, Bond, Angle, Dihedral
from .optimize import MSIBI
#from .potentials import *
#from .potentials import quadratic_spring, mie, lennard_jones, pair_tail_correction
from .__version__ import __version__
from . import utils

__all__ = [
"__version__",
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