torchani 0.2.1__tar.gz → 0.4__tar.gz

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 (711) hide show
  1. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/__init__.py +6 -3
  2. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/__pycache__/__init__.cpython-37.pyc +0 -0
  3. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/__pycache__/_six.cpython-37.pyc +0 -0
  4. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/__pycache__/aev.cpython-37.pyc +0 -0
  5. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/__pycache__/ase.cpython-37.pyc +0 -0
  6. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/__pycache__/ignite.cpython-37.pyc +0 -0
  7. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/__pycache__/models.cpython-37.pyc +0 -0
  8. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/__pycache__/nn.cpython-37.pyc +0 -0
  9. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/__pycache__/utils.cpython-37.pyc +0 -0
  10. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/_six.py +5 -0
  11. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/aev.py +341 -250
  12. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/ase.py +18 -96
  13. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/data/__init__.py +1 -1
  14. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/data/__pycache__/__init__.cpython-37.pyc +0 -0
  15. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/data/__pycache__/_pyanitools.cpython-37.pyc +0 -0
  16. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/data/__pycache__/cache_aev.cpython-37.pyc +0 -0
  17. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/data/_pyanitools.py +3 -7
  18. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/ignite.py +3 -4
  19. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/models.py +110 -0
  20. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/neurochem/__init__.py +465 -380
  21. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/neurochem/__pycache__/__init__.cpython-37.pyc +0 -0
  22. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/neurochem/__pycache__/_six.cpython-37.pyc +0 -0
  23. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/neurochem/__pycache__/trainer.cpython-37.pyc +0 -0
  24. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/neurochem/_six.py +5 -0
  25. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/nn.py +1 -1
  26. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/sae_linfit.dat +4 -0
  27. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train +0 -0
  28. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/cost.dat +2414 -0
  29. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/inputtrain.ipt +143 -0
  30. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-C.nnf-l2.bparam +0 -0
  31. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-C.nnf-l2.wparam +0 -0
  32. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-C.nnf-l4.bparam +1 -0
  33. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-C.nnf-l4.wparam +3 -0
  34. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-H.nnf +0 -0
  35. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-H.nnf-l2.bparam +0 -0
  36. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-H.nnf-l2.wparam +0 -0
  37. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-H.nnf-l4.bparam +1 -0
  38. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-H.nnf-l4.wparam +0 -0
  39. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-N.nnf +0 -0
  40. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-N.nnf-l2.bparam +0 -0
  41. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-N.nnf-l2.wparam +0 -0
  42. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-N.nnf-l4.bparam +1 -0
  43. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-N.nnf-l4.wparam +0 -0
  44. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-O.nnf +0 -0
  45. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-O.nnf-l2.bparam +0 -0
  46. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-O.nnf-l2.wparam +0 -0
  47. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-O.nnf-l4.bparam +1 -0
  48. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/networks/ANN-O.nnf-l4.wparam +0 -0
  49. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/output.opt +67613 -0
  50. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/sae_linfit.dat +4 -0
  51. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train0/tolerance.dat +2414 -0
  52. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/cost.dat +3530 -0
  53. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/inputtrain.ipt +143 -0
  54. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-C.nnf +0 -0
  55. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-C.nnf-l2.bparam +4 -0
  56. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-C.nnf-l2.wparam +0 -0
  57. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-C.nnf-l4.bparam +1 -0
  58. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-C.nnf-l4.wparam +0 -0
  59. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-H.nnf +0 -0
  60. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-H.nnf-l2.bparam +0 -0
  61. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-H.nnf-l2.wparam +0 -0
  62. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-H.nnf-l4.bparam +1 -0
  63. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-H.nnf-l4.wparam +0 -0
  64. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-N.nnf-l2.bparam +2 -0
  65. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-N.nnf-l2.wparam +0 -0
  66. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-N.nnf-l4.bparam +1 -0
  67. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-N.nnf-l4.wparam +0 -0
  68. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-O.nnf-l2.bparam +0 -0
  69. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-O.nnf-l2.wparam +0 -0
  70. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-O.nnf-l4.bparam +1 -0
  71. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/networks/ANN-O.nnf-l4.wparam +1 -0
  72. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/output.opt +98861 -0
  73. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/sae_linfit.dat +4 -0
  74. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train1/tolerance.dat +3530 -0
  75. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/cost.dat +3289 -0
  76. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/inputtrain.ipt +143 -0
  77. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-C.nnf +0 -0
  78. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-C.nnf-l2.bparam +0 -0
  79. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-C.nnf-l2.wparam +0 -0
  80. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-C.nnf-l4.bparam +1 -0
  81. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-C.nnf-l4.wparam +0 -0
  82. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-H.nnf +0 -0
  83. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-H.nnf-l2.bparam +0 -0
  84. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-H.nnf-l2.wparam +0 -0
  85. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-H.nnf-l4.bparam +1 -0
  86. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-H.nnf-l4.wparam +0 -0
  87. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-N.nnf-l2.bparam +3 -0
  88. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-N.nnf-l2.wparam +0 -0
  89. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-N.nnf-l4.bparam +1 -0
  90. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-N.nnf-l4.wparam +0 -0
  91. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-O.nnf-l2.bparam +0 -0
  92. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-O.nnf-l2.wparam +0 -0
  93. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-O.nnf-l4.bparam +1 -0
  94. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/networks/ANN-O.nnf-l4.wparam +3 -0
  95. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/output.opt +92113 -0
  96. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/sae_linfit.dat +4 -0
  97. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train2/tolerance.dat +3289 -0
  98. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/cost.dat +2657 -0
  99. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/inputtrain.ipt +143 -0
  100. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-C.nnf +0 -0
  101. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-C.nnf-l2.bparam +0 -0
  102. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-C.nnf-l2.wparam +0 -0
  103. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-C.nnf-l4.bparam +1 -0
  104. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-C.nnf-l4.wparam +0 -0
  105. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-H.nnf +0 -0
  106. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-H.nnf-l2.bparam +0 -0
  107. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-H.nnf-l2.wparam +0 -0
  108. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-H.nnf-l4.bparam +1 -0
  109. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-H.nnf-l4.wparam +0 -0
  110. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-N.nnf-l2.bparam +0 -0
  111. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-N.nnf-l2.wparam +0 -0
  112. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-N.nnf-l4.bparam +1 -0
  113. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-N.nnf-l4.wparam +0 -0
  114. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-O.nnf-l2.bparam +0 -0
  115. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-O.nnf-l2.wparam +0 -0
  116. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-O.nnf-l4.bparam +1 -0
  117. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/networks/ANN-O.nnf-l4.wparam +0 -0
  118. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/output.opt +74417 -0
  119. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/sae_linfit.dat +4 -0
  120. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train3/tolerance.dat +2657 -0
  121. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train4/cost.dat +2595 -0
  122. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train4/inputtrain.ipt +143 -0
  123. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train4/networks/ANN-C.nnf-l2.bparam +0 -0
  124. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1ccx_8x/train4/networks/ANN-C.nnf-l2.wparam +0 -0
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  355. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1x_8x/train7/networks/ANN-N.nnf +0 -0
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  357. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1x_8x/train7/networks/ANN-N.nnf-l1.wparam +0 -0
  358. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1x_8x/train7/networks/ANN-N.nnf-l3.bparam +0 -0
  359. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1x_8x/train7/networks/ANN-N.nnf-l3.wparam +0 -0
  360. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1x_8x/train7/networks/ANN-O.nnf +0 -0
  361. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1x_8x/train7/networks/ANN-O.nnf-l1.bparam +0 -0
  362. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1x_8x/train7/networks/ANN-O.nnf-l1.wparam +0 -0
  363. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1x_8x/train7/networks/ANN-O.nnf-l3.bparam +2 -0
  364. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1x_8x/train7/networks/ANN-O.nnf-l3.wparam +0 -0
  365. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1x_8x/train7/rHCNO-5.2R_16-3.5A_a4-8.params +10 -0
  366. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/utils.py +37 -2
  367. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/{torchani-0.2.1-py3.7.egg-info → torchani-0.4-py3.7.egg-info}/PKG-INFO +1 -1
  368. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani-0.4-py3.7.egg-info/SOURCES.txt +2931 -0
  369. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/ani-1x_dft_x8ens/train +0 -2
  370. opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani-0.2.1-py3.7.egg-info/SOURCES.txt +0 -521
  371. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/rHCNO-5.2R_16-3.5A_a4-8.params +0 -0
  372. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-C.nnf +0 -0
  373. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-C.nnf-l1.bparam +0 -0
  374. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-C.nnf-l1.wparam +0 -0
  375. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-C.nnf-l3.bparam +0 -0
  376. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-C.nnf-l3.wparam +0 -0
  377. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-H.nnf-l1.bparam +0 -0
  378. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-H.nnf-l1.wparam +0 -0
  379. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-H.nnf-l3.bparam +0 -0
  380. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-H.nnf-l3.wparam +0 -0
  381. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-N.nnf-l1.bparam +0 -0
  382. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-N.nnf-l1.wparam +0 -0
  383. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-N.nnf-l3.bparam +0 -0
  384. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-N.nnf-l3.wparam +0 -0
  385. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-O.nnf-l1.bparam +0 -0
  386. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-O.nnf-l1.wparam +0 -0
  387. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-O.nnf-l3.bparam +0 -0
  388. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/networks/ANN-O.nnf-l3.wparam +0 -0
  389. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train0/rHCNO-5.2R_16-3.5A_a4-8.params +0 -0
  390. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-C.nnf-l1.bparam +0 -0
  391. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-C.nnf-l1.wparam +0 -0
  392. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-C.nnf-l3.bparam +0 -0
  393. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-C.nnf-l3.wparam +0 -0
  394. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-H.nnf-l1.bparam +0 -0
  395. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-H.nnf-l1.wparam +0 -0
  396. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-H.nnf-l3.bparam +0 -0
  397. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-H.nnf-l3.wparam +0 -0
  398. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train0 → ani-1ccx_8x/train1}/networks/ANN-N.nnf +0 -0
  399. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-N.nnf-l1.bparam +0 -0
  400. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-N.nnf-l1.wparam +0 -0
  401. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-N.nnf-l3.bparam +0 -0
  402. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-N.nnf-l3.wparam +0 -0
  403. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train0 → ani-1ccx_8x/train1}/networks/ANN-O.nnf +0 -0
  404. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-O.nnf-l1.bparam +0 -0
  405. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-O.nnf-l1.wparam +0 -0
  406. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-O.nnf-l3.bparam +0 -0
  407. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/networks/ANN-O.nnf-l3.wparam +0 -0
  408. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train1/rHCNO-5.2R_16-3.5A_a4-8.params +0 -0
  409. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-C.nnf-l1.bparam +0 -0
  410. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-C.nnf-l1.wparam +0 -0
  411. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-C.nnf-l3.bparam +0 -0
  412. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-C.nnf-l3.wparam +0 -0
  413. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-H.nnf-l1.bparam +0 -0
  414. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-H.nnf-l1.wparam +0 -0
  415. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-H.nnf-l3.bparam +0 -0
  416. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-H.nnf-l3.wparam +0 -0
  417. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train1 → ani-1ccx_8x/train2}/networks/ANN-N.nnf +0 -0
  418. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-N.nnf-l1.bparam +0 -0
  419. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-N.nnf-l1.wparam +0 -0
  420. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-N.nnf-l3.bparam +0 -0
  421. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-N.nnf-l3.wparam +0 -0
  422. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train1 → ani-1ccx_8x/train2}/networks/ANN-O.nnf +0 -0
  423. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-O.nnf-l1.bparam +0 -0
  424. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-O.nnf-l1.wparam +0 -0
  425. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-O.nnf-l3.bparam +0 -0
  426. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/networks/ANN-O.nnf-l3.wparam +0 -0
  427. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train2/rHCNO-5.2R_16-3.5A_a4-8.params +0 -0
  428. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-C.nnf-l1.bparam +0 -0
  429. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-C.nnf-l1.wparam +0 -0
  430. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-C.nnf-l3.bparam +0 -0
  431. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-C.nnf-l3.wparam +0 -0
  432. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-H.nnf-l1.bparam +0 -0
  433. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-H.nnf-l1.wparam +0 -0
  434. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-H.nnf-l3.bparam +0 -0
  435. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-H.nnf-l3.wparam +0 -0
  436. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train2 → ani-1ccx_8x/train3}/networks/ANN-N.nnf +0 -0
  437. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-N.nnf-l1.bparam +0 -0
  438. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-N.nnf-l1.wparam +0 -0
  439. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-N.nnf-l3.bparam +0 -0
  440. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-N.nnf-l3.wparam +0 -0
  441. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train2 → ani-1ccx_8x/train3}/networks/ANN-O.nnf +0 -0
  442. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-O.nnf-l1.bparam +0 -0
  443. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-O.nnf-l1.wparam +0 -0
  444. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-O.nnf-l3.bparam +0 -0
  445. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/networks/ANN-O.nnf-l3.wparam +0 -0
  446. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train3/rHCNO-5.2R_16-3.5A_a4-8.params +0 -0
  447. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train1 → ani-1ccx_8x/train4}/networks/ANN-C.nnf +0 -0
  448. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-C.nnf-l1.bparam +0 -0
  449. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-C.nnf-l1.wparam +0 -0
  450. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-C.nnf-l3.bparam +0 -0
  451. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-C.nnf-l3.wparam +0 -0
  452. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-H.nnf-l1.bparam +0 -0
  453. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-H.nnf-l1.wparam +0 -0
  454. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-H.nnf-l3.bparam +0 -0
  455. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-H.nnf-l3.wparam +0 -0
  456. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train3 → ani-1ccx_8x/train4}/networks/ANN-N.nnf +0 -0
  457. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-N.nnf-l1.bparam +0 -0
  458. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-N.nnf-l1.wparam +0 -0
  459. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-N.nnf-l3.bparam +0 -0
  460. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-N.nnf-l3.wparam +0 -0
  461. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train3 → ani-1ccx_8x/train4}/networks/ANN-O.nnf +0 -0
  462. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-O.nnf-l1.bparam +0 -0
  463. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-O.nnf-l1.wparam +0 -0
  464. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-O.nnf-l3.bparam +0 -0
  465. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/networks/ANN-O.nnf-l3.wparam +0 -0
  466. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train4/rHCNO-5.2R_16-3.5A_a4-8.params +0 -0
  467. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-C.nnf-l1.bparam +0 -0
  468. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-C.nnf-l1.wparam +0 -0
  469. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-C.nnf-l3.bparam +0 -0
  470. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-C.nnf-l3.wparam +0 -0
  471. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-H.nnf-l1.bparam +0 -0
  472. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-H.nnf-l1.wparam +0 -0
  473. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-H.nnf-l3.bparam +0 -0
  474. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-H.nnf-l3.wparam +0 -0
  475. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-N.nnf-l1.bparam +0 -0
  476. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-N.nnf-l1.wparam +0 -0
  477. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-N.nnf-l3.bparam +0 -0
  478. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-N.nnf-l3.wparam +0 -0
  479. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-O.nnf-l1.bparam +0 -0
  480. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-O.nnf-l1.wparam +0 -0
  481. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-O.nnf-l3.bparam +0 -0
  482. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/networks/ANN-O.nnf-l3.wparam +0 -0
  483. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train5/rHCNO-5.2R_16-3.5A_a4-8.params +0 -0
  484. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train2 → ani-1ccx_8x/train6}/networks/ANN-C.nnf +0 -0
  485. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-C.nnf-l1.bparam +0 -0
  486. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-C.nnf-l1.wparam +0 -0
  487. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-C.nnf-l3.bparam +0 -0
  488. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-C.nnf-l3.wparam +0 -0
  489. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-H.nnf-l1.bparam +0 -0
  490. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-H.nnf-l1.wparam +0 -0
  491. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-H.nnf-l3.bparam +0 -0
  492. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-H.nnf-l3.wparam +0 -0
  493. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-N.nnf-l1.bparam +0 -0
  494. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-N.nnf-l1.wparam +0 -0
  495. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-N.nnf-l3.bparam +0 -0
  496. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-N.nnf-l3.wparam +0 -0
  497. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-O.nnf-l1.bparam +0 -0
  498. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-O.nnf-l1.wparam +0 -0
  499. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-O.nnf-l3.bparam +0 -0
  500. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/networks/ANN-O.nnf-l3.wparam +0 -0
  501. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train6/rHCNO-5.2R_16-3.5A_a4-8.params +0 -0
  502. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train3 → ani-1ccx_8x/train7}/networks/ANN-C.nnf +0 -0
  503. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-C.nnf-l1.bparam +0 -0
  504. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-C.nnf-l1.wparam +0 -0
  505. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-C.nnf-l3.bparam +0 -0
  506. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-C.nnf-l3.wparam +0 -0
  507. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-H.nnf-l1.bparam +0 -0
  508. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-H.nnf-l1.wparam +0 -0
  509. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-H.nnf-l3.bparam +0 -0
  510. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-H.nnf-l3.wparam +0 -0
  511. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-N.nnf-l1.bparam +0 -0
  512. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-N.nnf-l1.wparam +0 -0
  513. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-N.nnf-l3.bparam +0 -0
  514. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-N.nnf-l3.wparam +0 -0
  515. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-O.nnf-l1.bparam +0 -0
  516. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-O.nnf-l1.wparam +0 -0
  517. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-O.nnf-l3.bparam +0 -0
  518. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/networks/ANN-O.nnf-l3.wparam +0 -0
  519. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1ccx_8x}/train7/rHCNO-5.2R_16-3.5A_a4-8.params +0 -0
  520. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train0 → ani-1x_8x}/inputtrain.ipt +0 -0
  521. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/sae_linfit.dat +0 -0
  522. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/cost.dat +0 -0
  523. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train1 → ani-1x_8x/train0}/inputtrain.ipt +0 -0
  524. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train4 → ani-1x_8x/train0}/networks/ANN-C.nnf +0 -0
  525. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-C.nnf-l2.bparam +0 -0
  526. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-C.nnf-l2.wparam +0 -0
  527. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-C.nnf-l4.bparam +0 -0
  528. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-C.nnf-l4.wparam +0 -0
  529. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-H.nnf +0 -0
  530. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-H.nnf-l2.bparam +0 -0
  531. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-H.nnf-l2.wparam +0 -0
  532. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-H.nnf-l4.bparam +0 -0
  533. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-H.nnf-l4.wparam +0 -0
  534. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train4 → ani-1x_8x/train0}/networks/ANN-N.nnf +0 -0
  535. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-N.nnf-l2.bparam +0 -0
  536. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-N.nnf-l2.wparam +0 -0
  537. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-N.nnf-l4.bparam +0 -0
  538. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-N.nnf-l4.wparam +0 -0
  539. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train4 → ani-1x_8x/train0}/networks/ANN-O.nnf +0 -0
  540. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-O.nnf-l2.bparam +0 -0
  541. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-O.nnf-l2.wparam +0 -0
  542. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-O.nnf-l4.bparam +0 -0
  543. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/networks/ANN-O.nnf-l4.wparam +0 -0
  544. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/output.opt +0 -0
  545. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/sae_linfit.dat +0 -0
  546. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train0/tolerance.dat +0 -0
  547. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/cost.dat +0 -0
  548. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train2 → ani-1x_8x/train1}/inputtrain.ipt +0 -0
  549. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train5 → ani-1x_8x/train1}/networks/ANN-C.nnf +0 -0
  550. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-C.nnf-l2.bparam +0 -0
  551. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-C.nnf-l2.wparam +0 -0
  552. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-C.nnf-l4.bparam +0 -0
  553. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-C.nnf-l4.wparam +0 -0
  554. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-H.nnf +0 -0
  555. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-H.nnf-l2.bparam +0 -0
  556. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-H.nnf-l2.wparam +0 -0
  557. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-H.nnf-l4.bparam +0 -0
  558. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-H.nnf-l4.wparam +0 -0
  559. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train5 → ani-1x_8x/train1}/networks/ANN-N.nnf +0 -0
  560. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-N.nnf-l2.bparam +0 -0
  561. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-N.nnf-l2.wparam +0 -0
  562. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-N.nnf-l4.bparam +0 -0
  563. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-N.nnf-l4.wparam +0 -0
  564. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train5 → ani-1x_8x/train1}/networks/ANN-O.nnf +0 -0
  565. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-O.nnf-l2.bparam +0 -0
  566. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-O.nnf-l2.wparam +0 -0
  567. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-O.nnf-l4.bparam +0 -0
  568. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/networks/ANN-O.nnf-l4.wparam +0 -0
  569. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/output.opt +0 -0
  570. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/sae_linfit.dat +0 -0
  571. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train1/tolerance.dat +0 -0
  572. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/cost.dat +0 -0
  573. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train3 → ani-1x_8x/train2}/inputtrain.ipt +0 -0
  574. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train6 → ani-1x_8x/train2}/networks/ANN-C.nnf +0 -0
  575. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-C.nnf-l2.bparam +0 -0
  576. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-C.nnf-l2.wparam +0 -0
  577. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-C.nnf-l4.bparam +0 -0
  578. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-C.nnf-l4.wparam +0 -0
  579. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-H.nnf +0 -0
  580. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-H.nnf-l2.bparam +0 -0
  581. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-H.nnf-l2.wparam +0 -0
  582. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-H.nnf-l4.bparam +0 -0
  583. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-H.nnf-l4.wparam +0 -0
  584. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train6 → ani-1x_8x/train2}/networks/ANN-N.nnf +0 -0
  585. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-N.nnf-l2.bparam +0 -0
  586. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-N.nnf-l2.wparam +0 -0
  587. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-N.nnf-l4.bparam +0 -0
  588. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-N.nnf-l4.wparam +0 -0
  589. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train6 → ani-1x_8x/train2}/networks/ANN-O.nnf +0 -0
  590. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-O.nnf-l2.bparam +0 -0
  591. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-O.nnf-l2.wparam +0 -0
  592. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-O.nnf-l4.bparam +0 -0
  593. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/networks/ANN-O.nnf-l4.wparam +0 -0
  594. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/output.opt +0 -0
  595. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/sae_linfit.dat +0 -0
  596. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train2/tolerance.dat +0 -0
  597. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/cost.dat +0 -0
  598. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train4 → ani-1x_8x/train3}/inputtrain.ipt +0 -0
  599. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train7 → ani-1x_8x/train3}/networks/ANN-C.nnf +0 -0
  600. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-C.nnf-l2.bparam +0 -0
  601. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-C.nnf-l2.wparam +0 -0
  602. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-C.nnf-l4.bparam +0 -0
  603. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-C.nnf-l4.wparam +0 -0
  604. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-H.nnf +0 -0
  605. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-H.nnf-l2.bparam +0 -0
  606. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-H.nnf-l2.wparam +0 -0
  607. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-H.nnf-l4.bparam +0 -0
  608. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-H.nnf-l4.wparam +0 -0
  609. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train7 → ani-1x_8x/train3}/networks/ANN-N.nnf +0 -0
  610. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-N.nnf-l2.bparam +0 -0
  611. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-N.nnf-l2.wparam +0 -0
  612. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-N.nnf-l4.bparam +0 -0
  613. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-N.nnf-l4.wparam +0 -0
  614. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train7 → ani-1x_8x/train3}/networks/ANN-O.nnf +0 -0
  615. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-O.nnf-l2.bparam +0 -0
  616. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-O.nnf-l2.wparam +0 -0
  617. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-O.nnf-l4.bparam +0 -0
  618. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/networks/ANN-O.nnf-l4.wparam +0 -0
  619. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/output.opt +0 -0
  620. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/sae_linfit.dat +0 -0
  621. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train3/tolerance.dat +0 -0
  622. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/cost.dat +0 -0
  623. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train5 → ani-1x_8x/train4}/inputtrain.ipt +0 -0
  624. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-C.nnf-l2.bparam +0 -0
  625. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-C.nnf-l2.wparam +0 -0
  626. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-C.nnf-l4.bparam +0 -0
  627. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-C.nnf-l4.wparam +0 -0
  628. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-H.nnf +0 -0
  629. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-H.nnf-l2.bparam +0 -0
  630. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-H.nnf-l2.wparam +0 -0
  631. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-H.nnf-l4.bparam +0 -0
  632. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-H.nnf-l4.wparam +0 -0
  633. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-N.nnf-l2.bparam +0 -0
  634. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-N.nnf-l2.wparam +0 -0
  635. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-N.nnf-l4.bparam +0 -0
  636. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-N.nnf-l4.wparam +0 -0
  637. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-O.nnf-l2.bparam +0 -0
  638. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-O.nnf-l2.wparam +0 -0
  639. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-O.nnf-l4.bparam +0 -0
  640. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/networks/ANN-O.nnf-l4.wparam +0 -0
  641. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/output.opt +0 -0
  642. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/sae_linfit.dat +0 -0
  643. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train4/tolerance.dat +0 -0
  644. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/cost.dat +0 -0
  645. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train6 → ani-1x_8x/train5}/inputtrain.ipt +0 -0
  646. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-C.nnf-l2.bparam +0 -0
  647. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-C.nnf-l2.wparam +0 -0
  648. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-C.nnf-l4.bparam +0 -0
  649. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-C.nnf-l4.wparam +0 -0
  650. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-H.nnf +0 -0
  651. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-H.nnf-l2.bparam +0 -0
  652. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-H.nnf-l2.wparam +0 -0
  653. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-H.nnf-l4.bparam +0 -0
  654. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-H.nnf-l4.wparam +0 -0
  655. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-N.nnf-l2.bparam +0 -0
  656. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-N.nnf-l2.wparam +0 -0
  657. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-N.nnf-l4.bparam +0 -0
  658. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-N.nnf-l4.wparam +0 -0
  659. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-O.nnf-l2.bparam +0 -0
  660. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-O.nnf-l2.wparam +0 -0
  661. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-O.nnf-l4.bparam +0 -0
  662. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/networks/ANN-O.nnf-l4.wparam +0 -0
  663. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/output.opt +0 -0
  664. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/sae_linfit.dat +0 -0
  665. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train5/tolerance.dat +0 -0
  666. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/cost.dat +0 -0
  667. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens/train7 → ani-1x_8x/train6}/inputtrain.ipt +0 -0
  668. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-C.nnf-l2.bparam +0 -0
  669. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-C.nnf-l2.wparam +0 -0
  670. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-C.nnf-l4.bparam +0 -0
  671. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-C.nnf-l4.wparam +0 -0
  672. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-H.nnf +0 -0
  673. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-H.nnf-l2.bparam +0 -0
  674. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-H.nnf-l2.wparam +0 -0
  675. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-H.nnf-l4.bparam +0 -0
  676. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-H.nnf-l4.wparam +0 -0
  677. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-N.nnf-l2.bparam +0 -0
  678. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-N.nnf-l2.wparam +0 -0
  679. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-N.nnf-l4.bparam +0 -0
  680. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-N.nnf-l4.wparam +0 -0
  681. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-O.nnf-l2.bparam +0 -0
  682. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-O.nnf-l2.wparam +0 -0
  683. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-O.nnf-l4.bparam +0 -0
  684. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/networks/ANN-O.nnf-l4.wparam +0 -0
  685. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/output.opt +0 -0
  686. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/sae_linfit.dat +0 -0
  687. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train6/tolerance.dat +0 -0
  688. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/cost.dat +0 -0
  689. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-C.nnf-l2.bparam +0 -0
  690. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-C.nnf-l2.wparam +0 -0
  691. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-C.nnf-l4.bparam +0 -0
  692. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-C.nnf-l4.wparam +0 -0
  693. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-H.nnf +0 -0
  694. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-H.nnf-l2.bparam +0 -0
  695. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-H.nnf-l2.wparam +0 -0
  696. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-H.nnf-l4.bparam +0 -0
  697. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-H.nnf-l4.wparam +0 -0
  698. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-N.nnf-l2.bparam +0 -0
  699. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-N.nnf-l2.wparam +0 -0
  700. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-N.nnf-l4.bparam +0 -0
  701. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-N.nnf-l4.wparam +0 -0
  702. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-O.nnf-l2.bparam +0 -0
  703. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-O.nnf-l2.wparam +0 -0
  704. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-O.nnf-l4.bparam +0 -0
  705. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/networks/ANN-O.nnf-l4.wparam +0 -0
  706. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/output.opt +0 -0
  707. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/sae_linfit.dat +0 -0
  708. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/torchani/resources/{ani-1x_dft_x8ens → ani-1x_8x}/train7/tolerance.dat +0 -0
  709. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/{torchani-0.2.1-py3.7.egg-info → torchani-0.4-py3.7.egg-info}/dependency_links.txt +0 -0
  710. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/{torchani-0.2.1-py3.7.egg-info → torchani-0.4-py3.7.egg-info}/requires.txt +0 -0
  711. /opt/hostedtoolcache/Python/3.7.0/x64/lib/python3.7/site-packages/{torchani-0.2.1-py3.7.egg-info → torchani-0.4-py3.7.egg-info}/top_level.txt +0 -0
@@ -27,11 +27,14 @@ at :attr:`torchani.ignite`, and more at :attr:`torchani.utils`.
27
27
  from .utils import EnergyShifter
28
28
  from .nn import ANIModel, Ensemble
29
29
  from .aev import AEVComputer
30
- from . import ignite
31
30
  from . import utils
32
31
  from . import neurochem
33
- from . import data
32
+ from . import models
34
33
  from pkg_resources import get_distribution, DistributionNotFound
34
+ import sys
35
+ if sys.version_info[0] > 2:
36
+ from . import ignite
37
+ from . import data
35
38
 
36
39
  try:
37
40
  __version__ = get_distribution(__name__).version
@@ -40,7 +43,7 @@ except DistributionNotFound:
40
43
  pass
41
44
 
42
45
  __all__ = ['AEVComputer', 'EnergyShifter', 'ANIModel', 'Ensemble',
43
- 'ignite', 'utils', 'neurochem', 'data']
46
+ 'ignite', 'utils', 'neurochem', 'data', 'models']
44
47
 
45
48
  try:
46
49
  from . import ase # noqa: F401
@@ -0,0 +1,5 @@
1
+ import math
2
+
3
+
4
+ if not hasattr(math, 'inf'):
5
+ math.inf = float('inf')