imdclient 0.1.3__py3-none-any.whl → 0.2.0b0__py3-none-any.whl

imdclient/tests/test_stream_analysis.py

@@ -1,61 +0,0 @@
-import imdclient
-from MDAnalysisTests.datafiles import (
-    COORDINATES_TOPOLOGY,
-    COORDINATES_H5MD,
-)
-import MDAnalysis as mda
-from .utils import (
-    get_free_port,
-    create_default_imdsinfo_v3,
-)
-from .server import InThreadIMDServer
-from MDAnalysis.analysis.rms import RMSF
-from numpy.testing import (
-    assert_almost_equal,
-)
-import numpy as np
-import pytest
-from imdclient.IMD import IMDReader
-
-
-class TestStreamAnalysis:
-
-    @pytest.fixture
-    def port(self):
-        return get_free_port()
-
-    @pytest.fixture
-    def universe(self):
-        return mda.Universe(COORDINATES_TOPOLOGY, COORDINATES_H5MD)
-
-    @pytest.fixture
-    def imdsinfo(self):
-        return create_default_imdsinfo_v3()
-
-    @pytest.fixture
-    def imd_universe(self, universe, imdsinfo, port):
-        server = InThreadIMDServer(universe.trajectory)
-        server.set_imdsessioninfo(imdsinfo)
-        server.handshake_sequence("localhost", port, first_frame=True)
-
-        imd_universe = mda.Universe(COORDINATES_TOPOLOGY, f"imd://localhost:{port}")
-        server.send_frames(1, 5)
-
-        yield imd_universe
-        server.cleanup()
-
-    def test_rmsf(self, imd_universe, universe):
-        imd_rmsf = RMSF(imd_universe.atoms).run()
-        rmsf = RMSF(universe.atoms).run()
-
-        assert_almost_equal(imd_rmsf.results.rmsf, rmsf.results.rmsf)
-
-    def test_stack_rmsf(self, imd_universe, universe):
-        r1 = RMSF(imd_universe.atoms)
-        r2 = RMSF(imd_universe.atoms)
-        imdclient.StackableAnalysis(imd_universe.trajectory, [r1, r2]).run()
-
-        rmsf = RMSF(universe.atoms).run()
-
-        assert_almost_equal(r1.results.rmsf, rmsf.results.rmsf)
-        assert_almost_equal(r2.results.rmsf, rmsf.results.rmsf)

imdclient-0.1.3.dist-info/RECORD

@@ -1,42 +0,0 @@
-imdclient/IMD.py,sha256=-ySUiRBumVEKyZU3UXXNywajtVnERQhtP4ama3guCR4,3767
-imdclient/IMDClient.py,sha256=6p8nLe70d-eUdsJ6QNcpc8V1Mp-ozD7mhB35_p6Owuc,33330
-imdclient/IMDProtocol.py,sha256=jm7ehwfDCcs-zWHjZ2V2KpAWdGhD4JSy7RVtCSF0818,4045
-imdclient/__init__.py,sha256=Pa5h6Fjyvyxf3ECzO43pcmLm3Vk-vOuEb5Gi6TDWhds,339
-imdclient/backends.py,sha256=QmHjwYbmvFVHz-uFgpSOA0UmZTZqiMGqWMO7B8wr1zs,10368
-imdclient/results.py,sha256=2MyjFdQMW7BfiHhG5X6wQwMVrF_0mKYFnv907lgLMas,9920
-imdclient/streamanalysis.py,sha256=Qq0h_WPO-wb0_lP8jTRHe0HX7UDZNgJFA6C4PZdUmK8,38385
-imdclient/streambase.py,sha256=rwhdyC2V3_9pSz_6rNwjSc4MNToI9S318OH7AH0arHA,6176
-imdclient/utils.py,sha256=VWxk4vQ6hzxoYRu-8Ge8fJG-EitJwgJR93wOWCvzY-0,3308
-imdclient/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-imdclient/data/gromacs/md/gromacs_struct.gro,sha256=kt4vE10iF_1RbeyTogmYmIY9yKJacofrzNT-hPHGyL8,1459301
-imdclient/data/gromacs/md/gromacs_v3.top,sha256=AXFEDjvz5Qqq-VECffimdeEvhD6L-H0SFPILW-6Sums,348329
-imdclient/data/gromacs/md/gromacs_v3_nst1.mdp,sha256=3ZStLxoeQo7k5R3C6EY2oRxet_FAccDEIwVsymbN8f4,3053
-imdclient/data/gromacs/md/gromacs_v3_nst8.mdp,sha256=CYz5gKFApeJMrJyCmd3kgPFzRjahgaLRNyIomuVyY0w,3053
-imdclient/data/lammps/md/lammps_topol.data,sha256=u4osSkn7yG9p2Egz9ovLW4eVmdaThPxeZ0L218J3-V0,172948
-imdclient/data/lammps/md/lammps_v3_nst_1.in,sha256=AcvkgNNDtTkB7RlFZwpUEKKp6W_7o_UFgrX_LwC3HXI,2586
-imdclient/data/lammps/md/lammps_v3_nst_8.in,sha256=gpdAp1dDhJbG06wZVDtBGUs6biJNz8EStV341S0uJ2s,2594
-imdclient/data/namd/md/alanin.params,sha256=zWw-UfqYD3-xpdA_8R8T-0OYBbUM6py7jKAq_uyu8HE,17389
-imdclient/data/namd/md/alanin.pdb,sha256=eccDD-ledUXjbB2s1fxY40lmAKWWDpxkxANbsOkqjHc,5615
-imdclient/data/namd/md/alanin.psf,sha256=VhCZeGFhpUa8yN5iEL19zlVjqIJg2JIdPzhazpRForY,12953
-imdclient/data/namd/md/namd_v3_nst_1.namd,sha256=EZU7PGyytZdGixrBnmpAcwonN0n_JTk9U-Q82FoqO7k,983
-imdclient/data/namd/md/namd_v3_nst_8.namd,sha256=WJmwj0E4nJVhYRr_ALBlTax6kyNkdRE1krPsmY-QFLM,984
-imdclient/tests/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-imdclient/tests/base.py,sha256=CoU6oZanTnWrASxY5aRJdICtj4yz5PfYwh9iqQ_o8WE,6461
-imdclient/tests/conftest.py,sha256=ERj5d4roxWGqpXS8-W-LFB_INEkb_4oz5ous92u2yK4,1377
-imdclient/tests/datafiles.py,sha256=NtLuk1P4vk1h4b5Hb71vne2RMmWKGRV9RaIfRvLOfIc,1262
-imdclient/tests/server.py,sha256=7KqzDg74d7Oe617jctB-rDGvEUNSaT9agkp9SiEtiME,6978
-imdclient/tests/test_gromacs.py,sha256=rXkabRB40xX7LRdF2_nrPgeNpfFF9J7m-5LeRNMA5TM,1454
-imdclient/tests/test_imdclient.py,sha256=hhfvI1wGocE5e38tfbsNW9w2uotUXtedhq3FOQC68EM,7030
-imdclient/tests/test_imdreader.py,sha256=bD2we7TBJwM4wcHJh9ob6Ap8hNsGu1KTkc_tQ_5IzrU,23532
-imdclient/tests/test_lammps.py,sha256=hwZBVvhclN1mtPuYLyODUaWjlaZaAkhAFqX-mpQvWk4,2244
-imdclient/tests/test_manual.py,sha256=BR8MCdCUxcaDKSFyR-jLhJ4mk9s9CIS5MIAf5dR4PBE,3557
-imdclient/tests/test_namd.py,sha256=dFOJUQl9ByekuuYgUOIirf6qFj5_qaKfgQq4Qimtotw,3671
-imdclient/tests/test_stream_analysis.py,sha256=qqsm_Bv8qCXyNwgdSKZM8bLyiEO5nlpqJ-XtEn-YKew,1723
-imdclient/tests/utils.py,sha256=_x1gVQ3AmhaMurpcEPLKBG5BTGu4ZMy5EGUpr0P6D6g,854
-imdclient/tests/docker_testing/docker.md,sha256=SxHEpSA1mXAvzYzsxL0EesGqPCVC8qdRMbvxGz5R0Yo,840
-imdclient-0.1.3.dist-info/AUTHORS.md,sha256=R4JTI7mrgL1WYgfyuAv4quw0e0oLQGVjWcMQa-UXJlE,652
-imdclient-0.1.3.dist-info/LICENSE,sha256=28aS5DC2LCwcOVe3VN0g2L-Dooqof34T9TMGJ6jqMig,593
-imdclient-0.1.3.dist-info/METADATA,sha256=6Vl27FFPSTPCa1MDlSDCsk9rrGCdGY6wKGJ1G1pvHJM,6531
-imdclient-0.1.3.dist-info/WHEEL,sha256=PZUExdf71Ui_so67QXpySuHtCi3-J3wvF4ORK6k_S8U,91
-imdclient-0.1.3.dist-info/top_level.txt,sha256=40W62GWiXUT2CbDm-No7GTeJG160wyIMpk1hBNrdkkE,10
-imdclient-0.1.3.dist-info/RECORD,,