imdclient 0.1.2__py3-none-any.whl → 0.1.3__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (31) hide show
  1. imdclient/{IMDREADER.py → IMD.py} +2 -3
  2. imdclient/IMDClient.py +98 -24
  3. imdclient/data/gromacs/md/gromacs_v3_nst8.mdp +58 -0
  4. imdclient/data/lammps/md/{lammps_v3.in → lammps_v3_nst_1.in} +3 -3
  5. imdclient/data/lammps/md/lammps_v3_nst_8.in +71 -0
  6. imdclient/data/namd/md/{namd_v3.namd → namd_v3_nst_1.namd} +17 -5
  7. imdclient/data/namd/md/namd_v3_nst_8.namd +59 -0
  8. imdclient/tests/base.py +133 -45
  9. imdclient/tests/datafiles.py +17 -9
  10. imdclient/tests/docker_testing/docker.md +25 -0
  11. imdclient/tests/test_gromacs.py +32 -10
  12. imdclient/tests/test_imdclient.py +51 -0
  13. imdclient/tests/test_imdreader.py +18 -4
  14. imdclient/tests/test_lammps.py +57 -12
  15. imdclient/tests/test_manual.py +9 -7
  16. imdclient/tests/test_namd.py +101 -14
  17. imdclient/tests/test_stream_analysis.py +1 -1
  18. imdclient/tests/utils.py +0 -1
  19. imdclient-0.1.3.dist-info/LICENSE +5 -0
  20. imdclient-0.1.3.dist-info/METADATA +132 -0
  21. imdclient-0.1.3.dist-info/RECORD +42 -0
  22. {imdclient-0.1.2.dist-info → imdclient-0.1.3.dist-info}/WHEEL +1 -1
  23. imdclient/data/gromacs/md/gromacs_v3_nst1.tpr +0 -0
  24. imdclient/data/gromacs/md/gromacs_v3_nst1.trr +0 -0
  25. imdclient/data/lammps/md/lammps_trj.h5md +0 -0
  26. imdclient/data/namd/md/alanin.dcd +0 -0
  27. imdclient-0.1.2.dist-info/LICENSE +0 -674
  28. imdclient-0.1.2.dist-info/METADATA +0 -795
  29. imdclient-0.1.2.dist-info/RECORD +0 -42
  30. {imdclient-0.1.2.dist-info → imdclient-0.1.3.dist-info}/AUTHORS.md +0 -0
  31. {imdclient-0.1.2.dist-info → imdclient-0.1.3.dist-info}/top_level.txt +0 -0
imdclient-0.1.2.dist-info/RECORD DELETED
@@ -1,42 +0,0 @@
1
- imdclient/IMDClient.py,sha256=DavJNzgCvSCjILhOj4-FHOOYPPG55BIBiDauh9xZM9Y,30518
2
- imdclient/IMDProtocol.py,sha256=jm7ehwfDCcs-zWHjZ2V2KpAWdGhD4JSy7RVtCSF0818,4045
3
- imdclient/IMDREADER.py,sha256=nsYSHNjqoCY64XRj-SXVmv4nfbebAcdQSEm0OrEafGY,3828
4
- imdclient/__init__.py,sha256=Pa5h6Fjyvyxf3ECzO43pcmLm3Vk-vOuEb5Gi6TDWhds,339
5
- imdclient/backends.py,sha256=QmHjwYbmvFVHz-uFgpSOA0UmZTZqiMGqWMO7B8wr1zs,10368
6
- imdclient/results.py,sha256=2MyjFdQMW7BfiHhG5X6wQwMVrF_0mKYFnv907lgLMas,9920
7
- imdclient/streamanalysis.py,sha256=Qq0h_WPO-wb0_lP8jTRHe0HX7UDZNgJFA6C4PZdUmK8,38385
8
- imdclient/streambase.py,sha256=rwhdyC2V3_9pSz_6rNwjSc4MNToI9S318OH7AH0arHA,6176
9
- imdclient/utils.py,sha256=VWxk4vQ6hzxoYRu-8Ge8fJG-EitJwgJR93wOWCvzY-0,3308
10
- imdclient/data/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
11
- imdclient/data/gromacs/md/gromacs_struct.gro,sha256=kt4vE10iF_1RbeyTogmYmIY9yKJacofrzNT-hPHGyL8,1459301
12
- imdclient/data/gromacs/md/gromacs_v3.top,sha256=AXFEDjvz5Qqq-VECffimdeEvhD6L-H0SFPILW-6Sums,348329
13
- imdclient/data/gromacs/md/gromacs_v3_nst1.mdp,sha256=3ZStLxoeQo7k5R3C6EY2oRxet_FAccDEIwVsymbN8f4,3053
14
- imdclient/data/gromacs/md/gromacs_v3_nst1.tpr,sha256=YDXlSFxUmvRBuo2za7By7QYzcdQ6Z0agypl3V5Hqt4Q,912932
15
- imdclient/data/gromacs/md/gromacs_v3_nst1.trr,sha256=deehbC7X_HvJj_DDRptoePNhjKy70w8n_myWsxoPWMQ,76906248
16
- imdclient/data/lammps/md/lammps_topol.data,sha256=u4osSkn7yG9p2Egz9ovLW4eVmdaThPxeZ0L218J3-V0,172948
17
- imdclient/data/lammps/md/lammps_trj.h5md,sha256=9J5dCVznJQKDFCSCS73p0YMR0hYDzyQC4WPVEsopw4s,30116656
18
- imdclient/data/lammps/md/lammps_v3.in,sha256=4MF-lXcVoFVTjuqAy5Z9o5ukj3qhZ3cK3hKc8em-050,2592
19
- imdclient/data/namd/md/alanin.dcd,sha256=UJIjQBjv6oZTn5CnJNwU_5mur_KrD69iV5TOvq935lo,8436
20
- imdclient/data/namd/md/alanin.params,sha256=zWw-UfqYD3-xpdA_8R8T-0OYBbUM6py7jKAq_uyu8HE,17389
21
- imdclient/data/namd/md/alanin.pdb,sha256=eccDD-ledUXjbB2s1fxY40lmAKWWDpxkxANbsOkqjHc,5615
22
- imdclient/data/namd/md/alanin.psf,sha256=VhCZeGFhpUa8yN5iEL19zlVjqIJg2JIdPzhazpRForY,12953
23
- imdclient/data/namd/md/namd_v3.namd,sha256=KWH3RXsa0aeA9dYSz9CnUFHcDGbAFnB3yLoYaLtCiBs,720
24
- imdclient/tests/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
25
- imdclient/tests/base.py,sha256=OsoZm4T5E7p4XEQ6F4Je0g3vgpa8wcPQgKbWaC2AttQ,3761
26
- imdclient/tests/conftest.py,sha256=ERj5d4roxWGqpXS8-W-LFB_INEkb_4oz5ous92u2yK4,1377
27
- imdclient/tests/datafiles.py,sha256=36Mip1wx_LHukJIaHu0Ew-F0XFIEXNEyXg2wRzQLDaM,1118
28
- imdclient/tests/server.py,sha256=7KqzDg74d7Oe617jctB-rDGvEUNSaT9agkp9SiEtiME,6978
29
- imdclient/tests/test_gromacs.py,sha256=4HbgK6lnE6G35bvYDpFiQbLVz7-q9BB9FKsgjeCa9do,942
30
- imdclient/tests/test_imdclient.py,sha256=99u_xIHNMCCJSew5IoPndxAa5N3F-r37jqFProkl4Ts,5336
31
- imdclient/tests/test_imdreader.py,sha256=psucJE9rpnbOXy1onVY2Vp24myLY2gAgPpoUPAwBBMI,22966
32
- imdclient/tests/test_lammps.py,sha256=NZqX0Hj65I3A33LpejZThZTo-0PuI_4x_wODzJ9o490,957
33
- imdclient/tests/test_manual.py,sha256=tDnqBnET1wGQhw0V2Fs_G_26Tvh6zbyGgW5WJAXROgM,3422
34
- imdclient/tests/test_namd.py,sha256=69F27qUH2GmdQMvm3RQHQFS1aAl8JiNz16SN8D6mp-E,962
35
- imdclient/tests/test_stream_analysis.py,sha256=E9rsG-YrdUs9Kd_VWxT0lU6Z_2xUkD6MpHbeuoqRRvE,1729
36
- imdclient/tests/utils.py,sha256=i5GviFFdIaDsAOv8giP_jVJUeGww86nD0l2brB4_jRM,890
37
- imdclient-0.1.2.dist-info/AUTHORS.md,sha256=R4JTI7mrgL1WYgfyuAv4quw0e0oLQGVjWcMQa-UXJlE,652
38
- imdclient-0.1.2.dist-info/LICENSE,sha256=ixuiBLtpoK3iv89l7ylKkg9rs2GzF9ukPH7ynZYzK5s,35148
39
- imdclient-0.1.2.dist-info/METADATA,sha256=T-0c6SiWcdq5llJbWb2WTcpAOBVyIuSyAJCAnzgDr90,46259
40
- imdclient-0.1.2.dist-info/WHEEL,sha256=OVMc5UfuAQiSplgO0_WdW7vXVGAt9Hdd6qtN4HotdyA,91
41
- imdclient-0.1.2.dist-info/top_level.txt,sha256=40W62GWiXUT2CbDm-No7GTeJG160wyIMpk1hBNrdkkE,10
42
- imdclient-0.1.2.dist-info/RECORD,,