imdclient 0.1.2__py3-none-any.whl → 0.1.4__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 (50) hide show
  1. imdclient/{IMDREADER.py → IMD.py} +5 -4
  2. imdclient/IMDClient.py +118 -15
  3. imdclient/IMDProtocol.py +1 -0
  4. imdclient/data/gromacs/md/gromacs_v3_nst1.mdp +3 -3
  5. imdclient/data/gromacs/md/gromacs_v3_nst8.mdp +58 -0
  6. imdclient/data/lammps/md/{lammps_v3.in → lammps_v3_nst_1.in} +3 -3
  7. imdclient/data/lammps/md/lammps_v3_nst_8.in +71 -0
  8. imdclient/data/namd/md/{namd_v3.namd → namd_v3_nst_1.namd} +17 -5
  9. imdclient/data/namd/md/namd_v3_nst_8.namd +59 -0
  10. imdclient/tests/base.py +179 -45
  11. imdclient/tests/conftest.py +0 -39
  12. imdclient/tests/datafiles.py +33 -10
  13. imdclient/tests/docker_testing/docker.md +25 -0
  14. imdclient/tests/hpc_testing/gromacs/README.md +112 -0
  15. imdclient/tests/hpc_testing/gromacs/gmx_gpu_test.mdp +58 -0
  16. imdclient/tests/hpc_testing/gromacs/gmx_gpu_test.top +11764 -0
  17. imdclient/tests/hpc_testing/gromacs/struct.gro +21151 -0
  18. imdclient/tests/hpc_testing/gromacs/validate_gmx.sh +90 -0
  19. imdclient/tests/hpc_testing/lammps/README.md +62 -0
  20. imdclient/tests/hpc_testing/lammps/lammps_v3_nst_1.in +71 -0
  21. imdclient/tests/hpc_testing/lammps/topology_after_min.data +8022 -0
  22. imdclient/tests/hpc_testing/lammps/validate_lmp.sh +66 -0
  23. imdclient/tests/hpc_testing/namd/README.md +73 -0
  24. imdclient/tests/hpc_testing/namd/alanin.params +402 -0
  25. imdclient/tests/hpc_testing/namd/alanin.pdb +77 -0
  26. imdclient/tests/hpc_testing/namd/alanin.psf +206 -0
  27. imdclient/tests/hpc_testing/namd/namd_v3_nst_1.namd +59 -0
  28. imdclient/tests/hpc_testing/namd/validate_namd.sh +71 -0
  29. imdclient/tests/server.py +2 -11
  30. imdclient/tests/test_gromacs.py +32 -10
  31. imdclient/tests/test_imdclient.py +69 -0
  32. imdclient/tests/test_imdreader.py +74 -1
  33. imdclient/tests/test_lammps.py +57 -12
  34. imdclient/tests/test_manual.py +223 -65
  35. imdclient/tests/test_namd.py +101 -14
  36. imdclient/tests/test_stream_analysis.py +1 -1
  37. imdclient/tests/utils.py +0 -1
  38. imdclient-0.1.4.dist-info/LICENSE +5 -0
  39. imdclient-0.1.4.dist-info/METADATA +132 -0
  40. imdclient-0.1.4.dist-info/RECORD +57 -0
  41. {imdclient-0.1.2.dist-info → imdclient-0.1.4.dist-info}/WHEEL +1 -1
  42. imdclient/data/gromacs/md/gromacs_v3_nst1.tpr +0 -0
  43. imdclient/data/gromacs/md/gromacs_v3_nst1.trr +0 -0
  44. imdclient/data/lammps/md/lammps_trj.h5md +0 -0
  45. imdclient/data/namd/md/alanin.dcd +0 -0
  46. imdclient-0.1.2.dist-info/LICENSE +0 -674
  47. imdclient-0.1.2.dist-info/METADATA +0 -795
  48. imdclient-0.1.2.dist-info/RECORD +0 -42
  49. {imdclient-0.1.2.dist-info → imdclient-0.1.4.dist-info}/AUTHORS.md +0 -0
  50. {imdclient-0.1.2.dist-info → imdclient-0.1.4.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
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- 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
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- imdclient/tests/test_namd.py,sha256=69F27qUH2GmdQMvm3RQHQFS1aAl8JiNz16SN8D6mp-E,962
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- imdclient/tests/test_stream_analysis.py,sha256=E9rsG-YrdUs9Kd_VWxT0lU6Z_2xUkD6MpHbeuoqRRvE,1729
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- imdclient/tests/utils.py,sha256=i5GviFFdIaDsAOv8giP_jVJUeGww86nD0l2brB4_jRM,890
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- imdclient-0.1.2.dist-info/AUTHORS.md,sha256=R4JTI7mrgL1WYgfyuAv4quw0e0oLQGVjWcMQa-UXJlE,652
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- imdclient-0.1.2.dist-info/LICENSE,sha256=ixuiBLtpoK3iv89l7ylKkg9rs2GzF9ukPH7ynZYzK5s,35148
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- imdclient-0.1.2.dist-info/METADATA,sha256=T-0c6SiWcdq5llJbWb2WTcpAOBVyIuSyAJCAnzgDr90,46259
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- imdclient-0.1.2.dist-info/WHEEL,sha256=OVMc5UfuAQiSplgO0_WdW7vXVGAt9Hdd6qtN4HotdyA,91
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- imdclient-0.1.2.dist-info/top_level.txt,sha256=40W62GWiXUT2CbDm-No7GTeJG160wyIMpk1hBNrdkkE,10
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- imdclient-0.1.2.dist-info/RECORD,,