diff --git a/moldocker/__init__.py b/VOID/__init__.py similarity index 100% rename from moldocker/__init__.py rename to VOID/__init__.py diff --git a/moldocker/dockers/__init__.py b/VOID/dockers/__init__.py similarity index 100% rename from moldocker/dockers/__init__.py rename to VOID/dockers/__init__.py diff --git a/moldocker/dockers/base.py b/VOID/dockers/base.py similarity index 96% rename from moldocker/dockers/base.py rename to VOID/dockers/base.py index 5912954..83a32df 100644 --- a/moldocker/dockers/base.py +++ b/VOID/dockers/base.py @@ -2,8 +2,8 @@ from typing import List from pymatgen.core import Structure, Molecule -from moldocker.structure import Complex -from moldocker.object import ParseableObject +from VOID.structure import Complex +from VOID.object import ParseableObject ATTEMPTS = 50 diff --git a/moldocker/dockers/batch.py b/VOID/dockers/batch.py similarity index 91% rename from moldocker/dockers/batch.py rename to VOID/dockers/batch.py index 0aecb3d..ceade67 100644 --- a/moldocker/dockers/batch.py +++ b/VOID/dockers/batch.py @@ -1,8 +1,8 @@ import numpy as np from .base import Docker -from moldocker.structure import Complex -from moldocker.utils.geometry import random_rotation_matrices +from VOID.structure import Complex +from VOID.utils.geometry import random_rotation_matrices class BatchDocker(Docker): diff --git a/moldocker/dockers/mcdocker.py b/VOID/dockers/mcdocker.py similarity index 86% rename from moldocker/dockers/mcdocker.py rename to VOID/dockers/mcdocker.py index f02daff..c817829 100644 --- a/moldocker/dockers/mcdocker.py +++ b/VOID/dockers/mcdocker.py @@ -1,8 +1,8 @@ import numpy as np -from moldocker.structure import Complex -from moldocker.mcarlo import Metropolis, Action -from moldocker.dockers import Docker +from VOID.structure import Complex +from VOID.mcarlo import Metropolis, Action +from VOID.dockers import Docker class MonteCarloDocker(Metropolis, Docker): diff --git a/moldocker/dockers/serial.py b/VOID/dockers/serial.py similarity index 88% rename from moldocker/dockers/serial.py rename to VOID/dockers/serial.py index 061b3cb..0693bca 100644 --- a/moldocker/dockers/serial.py +++ b/VOID/dockers/serial.py @@ -1,8 +1,8 @@ import numpy as np from .base import Docker -from moldocker.structure import Complex -from moldocker.utils.geometry import random_rotation_matrices +from VOID.structure import Complex +from VOID.utils.geometry import random_rotation_matrices class SerialDocker(Docker): diff --git a/moldocker/dockers/subdock.py b/VOID/dockers/subdock.py similarity index 97% rename from moldocker/dockers/subdock.py rename to VOID/dockers/subdock.py index cc58cce..cac36a1 100644 --- a/moldocker/dockers/subdock.py +++ b/VOID/dockers/subdock.py @@ -1,6 +1,6 @@ import numpy as np -from moldocker.object import ParseableObject +from VOID.object import ParseableObject MAX_SUBDOCK = 1 diff --git a/moldocker/dockers/success.py b/VOID/dockers/success.py similarity index 88% rename from moldocker/dockers/success.py rename to VOID/dockers/success.py index 48abad2..9cbffcd 100644 --- a/moldocker/dockers/success.py +++ b/VOID/dockers/success.py @@ -1,8 +1,8 @@ import numpy as np -from moldocker.structure import Complex -from moldocker.dockers.serial import SerialDocker -from moldocker.dockers.mcdocker import MonteCarloDocker +from VOID.structure import Complex +from VOID.dockers.serial import SerialDocker +from VOID.dockers.mcdocker import MonteCarloDocker class SuccessDocker(SerialDocker): diff --git a/moldocker/dockers/tests/__init__.py b/VOID/dockers/tests/__init__.py similarity index 100% rename from moldocker/dockers/tests/__init__.py rename to VOID/dockers/tests/__init__.py diff --git a/moldocker/dockers/tests/test_batch.py b/VOID/dockers/tests/test_batch.py similarity index 83% rename from moldocker/dockers/tests/test_batch.py rename to VOID/dockers/tests/test_batch.py index ff3418e..9cd4e6a 100644 --- a/moldocker/dockers/tests/test_batch.py +++ b/VOID/dockers/tests/test_batch.py @@ -1,11 +1,11 @@ import numpy as np import unittest as ut -from moldocker.dockers import BatchDocker -from moldocker.samplers import OriginSampler -from moldocker.fitness import MinDistanceFitness +from VOID.dockers import BatchDocker +from VOID.samplers import OriginSampler +from VOID.fitness import MinDistanceFitness -from moldocker.tests.test_inputs import load_structure, load_molecule +from VOID.tests.test_inputs import load_structure, load_molecule class TestBatch(ut.TestCase): diff --git a/moldocker/dockers/tests/test_docker.py b/VOID/dockers/tests/test_docker.py similarity index 89% rename from moldocker/dockers/tests/test_docker.py rename to VOID/dockers/tests/test_docker.py index 0f6740e..7c884e4 100644 --- a/moldocker/dockers/tests/test_docker.py +++ b/VOID/dockers/tests/test_docker.py @@ -1,10 +1,10 @@ import numpy as np import unittest as ut -from moldocker.dockers import Docker -from moldocker.samplers import OriginSampler +from VOID.dockers import Docker +from VOID.samplers import OriginSampler -from moldocker.tests.test_inputs import load_structure, load_molecule +from VOID.tests.test_inputs import load_structure, load_molecule @ut.skip("does not execute this class") diff --git a/moldocker/dockers/tests/test_mcdocker.py b/VOID/dockers/tests/test_mcdocker.py similarity index 81% rename from moldocker/dockers/tests/test_mcdocker.py rename to VOID/dockers/tests/test_mcdocker.py index 11e9edc..3499c9a 100644 --- a/moldocker/dockers/tests/test_mcdocker.py +++ b/VOID/dockers/tests/test_mcdocker.py @@ -1,12 +1,12 @@ import numpy as np import unittest as ut -from moldocker.structure import Complex -from moldocker.dockers import MonteCarloDocker -from moldocker.samplers import OriginSampler -from moldocker.fitness import MinDistanceFitness +from VOID.structure import Complex +from VOID.dockers import MonteCarloDocker +from VOID.samplers import OriginSampler +from VOID.fitness import MinDistanceFitness -from moldocker.tests.test_inputs import load_structure, load_molecule +from VOID.tests.test_inputs import load_structure, load_molecule class TestMCDocker(ut.TestCase): diff --git a/moldocker/dockers/tests/test_subdocker.py b/VOID/dockers/tests/test_subdocker.py similarity index 76% rename from moldocker/dockers/tests/test_subdocker.py rename to VOID/dockers/tests/test_subdocker.py index 4af8393..817c94d 100644 --- a/moldocker/dockers/tests/test_subdocker.py +++ b/VOID/dockers/tests/test_subdocker.py @@ -1,12 +1,12 @@ import numpy as np import unittest as ut -from moldocker.structure import Complex -from moldocker.dockers import BatchDocker, Subdocker -from moldocker.samplers import OriginSampler -from moldocker.fitness import MinDistanceFitness +from VOID.structure import Complex +from VOID.dockers import BatchDocker, Subdocker +from VOID.samplers import OriginSampler +from VOID.fitness import MinDistanceFitness -from moldocker.tests.test_inputs import load_structure, load_molecule +from VOID.tests.test_inputs import load_structure, load_molecule class TestSubdocker(ut.TestCase): diff --git a/moldocker/fitness/__init__.py b/VOID/fitness/__init__.py similarity index 100% rename from moldocker/fitness/__init__.py rename to VOID/fitness/__init__.py diff --git a/moldocker/fitness/base.py b/VOID/fitness/base.py similarity index 75% rename from moldocker/fitness/base.py rename to VOID/fitness/base.py index 67bab25..a3264e5 100644 --- a/moldocker/fitness/base.py +++ b/VOID/fitness/base.py @@ -1,4 +1,4 @@ -from moldocker.object import ParseableObject +from VOID.object import ParseableObject class Fitness(ParseableObject): diff --git a/moldocker/fitness/target.py b/VOID/fitness/target.py similarity index 100% rename from moldocker/fitness/target.py rename to VOID/fitness/target.py diff --git a/moldocker/fitness/threshold.py b/VOID/fitness/threshold.py similarity index 100% rename from moldocker/fitness/threshold.py rename to VOID/fitness/threshold.py diff --git a/moldocker/fitness/union.py b/VOID/fitness/union.py similarity index 100% rename from moldocker/fitness/union.py rename to VOID/fitness/union.py diff --git a/moldocker/io/cif.py b/VOID/io/cif.py similarity index 100% rename from moldocker/io/cif.py rename to VOID/io/cif.py diff --git a/moldocker/io/stdout.py b/VOID/io/stdout.py similarity index 100% rename from moldocker/io/stdout.py rename to VOID/io/stdout.py diff --git a/moldocker/io/tests/__init__.py b/VOID/io/tests/__init__.py similarity index 100% rename from moldocker/io/tests/__init__.py rename to VOID/io/tests/__init__.py diff --git a/moldocker/io/tests/test_cif.py b/VOID/io/tests/test_cif.py similarity index 87% rename from moldocker/io/tests/test_cif.py rename to VOID/io/tests/test_cif.py index d6ca193..e54f8b4 100644 --- a/moldocker/io/tests/test_cif.py +++ b/VOID/io/tests/test_cif.py @@ -2,8 +2,8 @@ import shutil import unittest as ut -from moldocker.io import cif -from moldocker.tests.test_inputs import load_structure, load_molecule, inpath +from VOID.io import cif +from VOID.tests.test_inputs import load_structure, load_molecule, inpath class TestCif(ut.TestCase): diff --git a/moldocker/mcarlo/__init__.py b/VOID/mcarlo/__init__.py similarity index 100% rename from moldocker/mcarlo/__init__.py rename to VOID/mcarlo/__init__.py diff --git a/moldocker/mcarlo/base.py b/VOID/mcarlo/base.py similarity index 95% rename from moldocker/mcarlo/base.py rename to VOID/mcarlo/base.py index 7e7696f..0b122aa 100644 --- a/moldocker/mcarlo/base.py +++ b/VOID/mcarlo/base.py @@ -1,4 +1,4 @@ -from moldocker.object import ParseableObject +from VOID.object import ParseableObject NUM_STEPS = 50 diff --git a/moldocker/mcarlo/mcmc.py b/VOID/mcarlo/mcmc.py similarity index 100% rename from moldocker/mcarlo/mcmc.py rename to VOID/mcarlo/mcmc.py diff --git a/moldocker/mcarlo/metropolis.py b/VOID/mcarlo/metropolis.py similarity index 100% rename from moldocker/mcarlo/metropolis.py rename to VOID/mcarlo/metropolis.py diff --git a/moldocker/mcarlo/tests/__init__.py b/VOID/mcarlo/tests/__init__.py similarity index 100% rename from moldocker/mcarlo/tests/__init__.py rename to VOID/mcarlo/tests/__init__.py diff --git a/moldocker/mcarlo/tests/test_markovchain.py b/VOID/mcarlo/tests/test_markovchain.py similarity index 92% rename from moldocker/mcarlo/tests/test_markovchain.py rename to VOID/mcarlo/tests/test_markovchain.py index 9cda8bd..9ae8354 100644 --- a/moldocker/mcarlo/tests/test_markovchain.py +++ b/VOID/mcarlo/tests/test_markovchain.py @@ -1,8 +1,8 @@ import numpy as np import unittest as ut -from moldocker.mcarlo import MarkovChainMC, Action -from moldocker.fitness import Fitness +from VOID.mcarlo import MarkovChainMC, Action +from VOID.fitness import Fitness class ExampleMCMC(MarkovChainMC): diff --git a/moldocker/mcarlo/tests/test_metropolis.py b/VOID/mcarlo/tests/test_metropolis.py similarity index 97% rename from moldocker/mcarlo/tests/test_metropolis.py rename to VOID/mcarlo/tests/test_metropolis.py index ba4a373..c00fe21 100644 --- a/moldocker/mcarlo/tests/test_metropolis.py +++ b/VOID/mcarlo/tests/test_metropolis.py @@ -1,7 +1,7 @@ import numpy as np import unittest as ut -from moldocker.mcarlo import Metropolis, Action +from VOID.mcarlo import Metropolis, Action def example_fitness(number): diff --git a/moldocker/mcarlo/tests/test_montecarlo.py b/VOID/mcarlo/tests/test_montecarlo.py similarity index 77% rename from moldocker/mcarlo/tests/test_montecarlo.py rename to VOID/mcarlo/tests/test_montecarlo.py index 1a38fc8..3489f03 100644 --- a/moldocker/mcarlo/tests/test_montecarlo.py +++ b/VOID/mcarlo/tests/test_montecarlo.py @@ -1,10 +1,10 @@ import numpy as np import unittest as ut -from moldocker.mcarlo import MonteCarlo -from moldocker.fitness import Fitness +from VOID.mcarlo import MonteCarlo +from VOID.fitness import Fitness -from moldocker.tests.test_inputs import load_structure, load_molecule +from VOID.tests.test_inputs import load_structure, load_molecule class ExampleMC(MonteCarlo): diff --git a/moldocker/object.py b/VOID/object.py similarity index 100% rename from moldocker/object.py rename to VOID/object.py diff --git a/moldocker/samplers/__init__.py b/VOID/samplers/__init__.py similarity index 100% rename from moldocker/samplers/__init__.py rename to VOID/samplers/__init__.py diff --git a/moldocker/samplers/base.py b/VOID/samplers/base.py similarity index 89% rename from moldocker/samplers/base.py rename to VOID/samplers/base.py index f999103..bcaa243 100644 --- a/moldocker/samplers/base.py +++ b/VOID/samplers/base.py @@ -1,6 +1,6 @@ import numpy as np -from moldocker.object import ParseableObject +from VOID.object import ParseableObject class Sampler(ParseableObject): diff --git a/moldocker/samplers/random.py b/VOID/samplers/random.py similarity index 100% rename from moldocker/samplers/random.py rename to VOID/samplers/random.py diff --git a/moldocker/samplers/tests/__init__.py b/VOID/samplers/tests/__init__.py similarity index 100% rename from moldocker/samplers/tests/__init__.py rename to VOID/samplers/tests/__init__.py diff --git a/moldocker/samplers/tests/test_random.py b/VOID/samplers/tests/test_random.py similarity index 75% rename from moldocker/samplers/tests/test_random.py rename to VOID/samplers/tests/test_random.py index a4ac1c4..636a9dc 100644 --- a/moldocker/samplers/tests/test_random.py +++ b/VOID/samplers/tests/test_random.py @@ -1,8 +1,8 @@ import numpy as np import unittest as ut -from moldocker.samplers import RandomSampler -from moldocker.tests.test_inputs import load_structure, load_molecule +from VOID.samplers import RandomSampler +from VOID.tests.test_inputs import load_structure, load_molecule class TestRandomSampler(ut.TestCase): diff --git a/moldocker/samplers/tests/test_sampler.py b/VOID/samplers/tests/test_sampler.py similarity index 77% rename from moldocker/samplers/tests/test_sampler.py rename to VOID/samplers/tests/test_sampler.py index 767d195..626c9ac 100644 --- a/moldocker/samplers/tests/test_sampler.py +++ b/VOID/samplers/tests/test_sampler.py @@ -1,8 +1,8 @@ import numpy as np import unittest as ut -from moldocker.samplers import OriginSampler -from moldocker.tests.test_inputs import load_structure, load_molecule +from VOID.samplers import OriginSampler +from VOID.tests.test_inputs import load_structure, load_molecule class TestSampler(ut.TestCase): diff --git a/moldocker/samplers/tests/test_voronoi.py b/VOID/samplers/tests/test_voronoi.py similarity index 93% rename from moldocker/samplers/tests/test_voronoi.py rename to VOID/samplers/tests/test_voronoi.py index 07c47c2..40aed96 100644 --- a/moldocker/samplers/tests/test_voronoi.py +++ b/VOID/samplers/tests/test_voronoi.py @@ -1,8 +1,8 @@ import numpy as np import unittest as ut -from moldocker.samplers import VoronoiSampler, VoronoiClustering -from moldocker.tests.test_inputs import load_structure, load_molecule +from VOID.samplers import VoronoiSampler, VoronoiClustering +from VOID.tests.test_inputs import load_structure, load_molecule class TestVoronoi(ut.TestCase): diff --git a/moldocker/samplers/voronoi.py b/VOID/samplers/voronoi.py similarity index 99% rename from moldocker/samplers/voronoi.py rename to VOID/samplers/voronoi.py index d76344f..560f431 100644 --- a/moldocker/samplers/voronoi.py +++ b/VOID/samplers/voronoi.py @@ -10,7 +10,7 @@ from pymatgen.analysis.bond_valence import BVAnalyzer from .base import Sampler -from moldocker.io.stdout import suppress_stdout +from VOID.io.stdout import suppress_stdout PROBE_RADIUS = 0.1 diff --git a/moldocker/structure/__init__.py b/VOID/structure/__init__.py similarity index 100% rename from moldocker/structure/__init__.py rename to VOID/structure/__init__.py diff --git a/moldocker/structure/complex.py b/VOID/structure/complex.py similarity index 97% rename from moldocker/structure/complex.py rename to VOID/structure/complex.py index 9fa83da..59d03dc 100644 --- a/moldocker/structure/complex.py +++ b/VOID/structure/complex.py @@ -2,7 +2,7 @@ from pymatgen.core import Molecule, Structure from .molecule import MoleculeTransformer -from moldocker.utils.geometry import random_rotation_matrices +from VOID.utils.geometry import random_rotation_matrices class Complex: diff --git a/moldocker/structure/molecule.py b/VOID/structure/molecule.py similarity index 100% rename from moldocker/structure/molecule.py rename to VOID/structure/molecule.py diff --git a/moldocker/structure/tests/__init__.py b/VOID/structure/tests/__init__.py similarity index 100% rename from moldocker/structure/tests/__init__.py rename to VOID/structure/tests/__init__.py diff --git a/moldocker/structure/tests/test_complex.py b/VOID/structure/tests/test_complex.py similarity index 87% rename from moldocker/structure/tests/test_complex.py rename to VOID/structure/tests/test_complex.py index f395265..a70d9cd 100644 --- a/moldocker/structure/tests/test_complex.py +++ b/VOID/structure/tests/test_complex.py @@ -1,9 +1,9 @@ import numpy as np import unittest as ut -from moldocker.structure import Complex -from moldocker.utils.geometry import rotation_matrix -from moldocker.tests.test_inputs import load_structure, load_molecule +from VOID.structure import Complex +from VOID.utils.geometry import rotation_matrix +from VOID.tests.test_inputs import load_structure, load_molecule class TestComplex(ut.TestCase): diff --git a/moldocker/structure/tests/test_transformer.py b/VOID/structure/tests/test_transformer.py similarity index 94% rename from moldocker/structure/tests/test_transformer.py rename to VOID/structure/tests/test_transformer.py index b8a0382..1352d7d 100644 --- a/moldocker/structure/tests/test_transformer.py +++ b/VOID/structure/tests/test_transformer.py @@ -1,9 +1,9 @@ import numpy as np import unittest as ut -from moldocker.structure import MoleculeTransformer -from moldocker.utils.geometry import rotation_matrix -from moldocker.tests.test_inputs import load_molecule +from VOID.structure import MoleculeTransformer +from VOID.utils.geometry import rotation_matrix +from VOID.tests.test_inputs import load_molecule class TestTransformer(ut.TestCase): diff --git a/moldocker/tests/__init__.py b/VOID/tests/__init__.py similarity index 100% rename from moldocker/tests/__init__.py rename to VOID/tests/__init__.py diff --git a/moldocker/tests/files/AFI.cif b/VOID/tests/files/AFI.cif similarity index 100% rename from moldocker/tests/files/AFI.cif rename to VOID/tests/files/AFI.cif diff --git a/moldocker/tests/files/ammonium.xyz b/VOID/tests/files/ammonium.xyz similarity index 100% rename from moldocker/tests/files/ammonium.xyz rename to VOID/tests/files/ammonium.xyz diff --git a/moldocker/tests/files/molecule.xyz b/VOID/tests/files/molecule.xyz similarity index 100% rename from moldocker/tests/files/molecule.xyz rename to VOID/tests/files/molecule.xyz diff --git a/moldocker/tests/test_inputs.py b/VOID/tests/test_inputs.py similarity index 100% rename from moldocker/tests/test_inputs.py rename to VOID/tests/test_inputs.py diff --git a/moldocker/utils/__init__.py b/VOID/utils/__init__.py similarity index 100% rename from moldocker/utils/__init__.py rename to VOID/utils/__init__.py diff --git a/moldocker/utils/geometry.py b/VOID/utils/geometry.py similarity index 100% rename from moldocker/utils/geometry.py rename to VOID/utils/geometry.py diff --git a/moldocker/utils/parser/__init__.py b/VOID/utils/parser/__init__.py similarity index 100% rename from moldocker/utils/parser/__init__.py rename to VOID/utils/parser/__init__.py diff --git a/moldocker/utils/parser/base.py b/VOID/utils/parser/base.py similarity index 95% rename from moldocker/utils/parser/base.py rename to VOID/utils/parser/base.py index ece3bbb..cc231fd 100644 --- a/moldocker/utils/parser/base.py +++ b/VOID/utils/parser/base.py @@ -2,7 +2,7 @@ class Parser: - DESCRIPTION = """moldocker: a package to dock molecules + DESCRIPTION = """VOID: a package to dock molecules to materials. """ diff --git a/moldocker/utils/parser/dock.py b/VOID/utils/parser/dock.py similarity index 97% rename from moldocker/utils/parser/dock.py rename to VOID/utils/parser/dock.py index 3fee07e..7ab6ddd 100644 --- a/moldocker/utils/parser/dock.py +++ b/VOID/utils/parser/dock.py @@ -1,5 +1,5 @@ from .base import Parser -from moldocker import dockers, samplers, fitness +from VOID import dockers, samplers, fitness class DockParser(Parser): diff --git a/moldocker/utils/parser/tests/__init__.py b/VOID/utils/parser/tests/__init__.py similarity index 100% rename from moldocker/utils/parser/tests/__init__.py rename to VOID/utils/parser/tests/__init__.py diff --git a/moldocker/utils/parser/tests/test_dock.py b/VOID/utils/parser/tests/test_dock.py similarity index 93% rename from moldocker/utils/parser/tests/test_dock.py rename to VOID/utils/parser/tests/test_dock.py index d043201..26ced7b 100644 --- a/moldocker/utils/parser/tests/test_dock.py +++ b/VOID/utils/parser/tests/test_dock.py @@ -1,7 +1,7 @@ import numpy as np import unittest as ut -from moldocker.utils.parser import DockParser +from VOID.utils.parser import DockParser class TestParser(ut.TestCase): diff --git a/moldocker/utils/parser/tests/test_parser.py b/VOID/utils/parser/tests/test_parser.py similarity index 91% rename from moldocker/utils/parser/tests/test_parser.py rename to VOID/utils/parser/tests/test_parser.py index 7ba8e47..1848160 100644 --- a/moldocker/utils/parser/tests/test_parser.py +++ b/VOID/utils/parser/tests/test_parser.py @@ -1,7 +1,7 @@ import numpy as np import unittest as ut -from moldocker.utils.parser.base import Parser +from VOID.utils.parser.base import Parser class TestParser(ut.TestCase): diff --git a/moldocker/utils/setup.py b/VOID/utils/setup.py similarity index 97% rename from moldocker/utils/setup.py rename to VOID/utils/setup.py index 9c3aacb..dc5fcca 100644 --- a/moldocker/utils/setup.py +++ b/VOID/utils/setup.py @@ -1,7 +1,7 @@ import os import json from pymatgen.core import Structure, Molecule -from moldocker import dockers, samplers, fitness +from VOID import dockers, samplers, fitness class SetupRun: diff --git a/moldocker/utils/structure.py b/VOID/utils/structure.py similarity index 100% rename from moldocker/utils/structure.py rename to VOID/utils/structure.py diff --git a/moldocker/utils/tests/__init__.py b/VOID/utils/tests/__init__.py similarity index 100% rename from moldocker/utils/tests/__init__.py rename to VOID/utils/tests/__init__.py diff --git a/moldocker/utils/tests/test_setup.py b/VOID/utils/tests/test_setup.py similarity index 93% rename from moldocker/utils/tests/test_setup.py rename to VOID/utils/tests/test_setup.py index 599a723..faeba57 100644 --- a/moldocker/utils/tests/test_setup.py +++ b/VOID/utils/tests/test_setup.py @@ -2,9 +2,9 @@ import unittest as ut from argparse import Namespace -from moldocker.utils.setup import SetupRun -from moldocker import dockers, samplers, fitness -from moldocker.tests.test_inputs import load_structure, load_molecule +from VOID.utils.setup import SetupRun +from VOID import dockers, samplers, fitness +from VOID.tests.test_inputs import load_structure, load_molecule thisdir = os.path.dirname(os.path.abspath(__file__)) diff --git a/moldocker/utils/timing.py b/VOID/utils/timing.py similarity index 100% rename from moldocker/utils/timing.py rename to VOID/utils/timing.py diff --git a/scripts/dock.py b/scripts/dock.py index 1d72a3e..367654a 100644 --- a/scripts/dock.py +++ b/scripts/dock.py @@ -2,9 +2,9 @@ import os import logging -from moldocker.utils.parser import DockParser -from moldocker.utils.setup import SetupRun -from moldocker.io.cif import write_cif +from VOID.utils.parser import DockParser +from VOID.utils.setup import SetupRun +from VOID.io.cif import write_cif if __name__ == "__main__": diff --git a/setup.py b/setup.py index 3b5fbbd..63371e8 100644 --- a/setup.py +++ b/setup.py @@ -10,16 +10,16 @@ def read(fname): setup( - name="moldocker", + name="VOID", version="1.0.0", author="Daniel Schwalbe-Koda", email="dskoda@mit.edu", - url="https://github.com/dskoda/moldocker", + url="https://github.com/learningmatter-mit/VOID", packages=find_packages("."), scripts=["scripts/dock.py",], python_requires=">=3.5", install_requires=["numpy", "networkx", "pymatgen>=2020.3.2", "scikit-learn"], license="MIT", - description="Tools to dock molecules to crystal structures", + description="Voronoi Organic-Inorganic Docking", long_description=read("README.md"), )