gpu4pyscf 0.8.2__tar.gz → 1.0__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 (102) hide show
  1. {gpu4pyscf-0.8.2/gpu4pyscf.egg-info → gpu4pyscf-1.0}/PKG-INFO +1 -1
  2. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/__init__.py +1 -1
  3. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/drivers/dft_driver.py +14 -0
  4. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0/gpu4pyscf.egg-info}/PKG-INFO +1 -1
  5. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/LICENSE +0 -0
  6. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/MANIFEST.in +0 -0
  7. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/README.md +0 -0
  8. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/__config__.py +0 -0
  9. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/cc/__init__.py +0 -0
  10. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/cc/ccsd_incore.py +0 -0
  11. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/__init__.py +0 -0
  12. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/cderi.py +0 -0
  13. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/df.py +0 -0
  14. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/df_jk.py +0 -0
  15. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/grad/__init__.py +0 -0
  16. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/grad/rhf.py +0 -0
  17. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/grad/rks.py +0 -0
  18. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/grad/uhf.py +0 -0
  19. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/grad/uks.py +0 -0
  20. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/hessian/__init__.py +0 -0
  21. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/hessian/rhf.py +0 -0
  22. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/hessian/rks.py +0 -0
  23. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/hessian/uhf.py +0 -0
  24. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/hessian/uks.py +0 -0
  25. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/int3c2e.py +0 -0
  26. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/__init__.py +0 -0
  27. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/gen_grid.py +0 -0
  28. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/gks.py +0 -0
  29. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/libxc.py +0 -0
  30. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/libxc_structs.py +0 -0
  31. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/numint.py +0 -0
  32. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/radi.py +0 -0
  33. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/rks.py +0 -0
  34. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/roks.py +0 -0
  35. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/uks.py +0 -0
  36. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/xc_alias.py +0 -0
  37. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/xc_deriv.py +0 -0
  38. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/drivers/__init__.py +0 -0
  39. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/drivers/opt_driver.py +0 -0
  40. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/fci/__init__.py +0 -0
  41. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/fci/direct_spin1.py +0 -0
  42. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/grad/__init__.py +0 -0
  43. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/grad/dispersion.py +0 -0
  44. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/grad/rhf.py +0 -0
  45. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/grad/rks.py +0 -0
  46. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/grad/uhf.py +0 -0
  47. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/grad/uks.py +0 -0
  48. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/gto/__init__.py +0 -0
  49. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/gto/mole.py +0 -0
  50. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/hessian/__init__.py +0 -0
  51. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/hessian/dispersion.py +0 -0
  52. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/hessian/rhf.py +0 -0
  53. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/hessian/rks.py +0 -0
  54. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/hessian/uhf.py +0 -0
  55. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/hessian/uks.py +0 -0
  56. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/lib/__init__.py +0 -0
  57. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/lib/cublas.py +0 -0
  58. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/lib/cupy_helper.py +0 -0
  59. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/lib/cusolver.py +0 -0
  60. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/lib/cutensor.py +0 -0
  61. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/lib/diis.py +0 -0
  62. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/lib/logger.py +0 -0
  63. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/lib/utils.py +0 -0
  64. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/mp/__init__.py +0 -0
  65. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/mp/dfmp2.py +0 -0
  66. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/mp/mp2.py +0 -0
  67. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/properties/__init__.py +0 -0
  68. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/properties/ir.py +0 -0
  69. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/properties/polarizability.py +0 -0
  70. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/properties/shielding.py +0 -0
  71. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/qmmm/__init__.py +0 -0
  72. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/qmmm/chelpg.py +0 -0
  73. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/__init__.py +0 -0
  74. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/_response_functions.py +0 -0
  75. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/cphf.py +0 -0
  76. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/diis.py +0 -0
  77. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/dispersion.py +0 -0
  78. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/ghf.py +0 -0
  79. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/hf.py +0 -0
  80. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/int4c2e.py +0 -0
  81. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/rohf.py +0 -0
  82. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/ucphf.py +0 -0
  83. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/uhf.py +0 -0
  84. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/solvent/__init__.py +0 -0
  85. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/solvent/_attach_solvent.py +0 -0
  86. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/solvent/grad/__init__.py +0 -0
  87. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/solvent/grad/pcm.py +0 -0
  88. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/solvent/grad/smd.py +0 -0
  89. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/solvent/grad/smd_experiment.py +0 -0
  90. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/solvent/hessian/__init__.py +0 -0
  91. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/solvent/hessian/pcm.py +0 -0
  92. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/solvent/hessian/smd.py +0 -0
  93. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/solvent/hessian/smd_experiment.py +0 -0
  94. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/solvent/pcm.py +0 -0
  95. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/solvent/smd.py +0 -0
  96. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/solvent/smd_experiment.py +0 -0
  97. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf.egg-info/SOURCES.txt +0 -0
  98. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf.egg-info/dependency_links.txt +0 -0
  99. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf.egg-info/requires.txt +0 -0
  100. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf.egg-info/top_level.txt +0 -0
  101. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/setup.cfg +0 -0
  102. {gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/setup.py +0 -0
{gpu4pyscf-0.8.2/gpu4pyscf.egg-info → gpu4pyscf-1.0}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: gpu4pyscf
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- Version: 0.8.2
3
+ Version: 1.0
4
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  Summary: GPU extensions for PySCF
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  Home-page: UNKNOWN
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  Author: Qiming Sun
{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/__init__.py RENAMED
@@ -1,6 +1,6 @@
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  from . import lib, grad, hessian, solvent, scf, dft
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- __version__ = '0.8.2'
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+ __version__ = '1.0'
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  # monkey patch libxc reference due to a bug in nvcc
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  from pyscf.dft import libxc
{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/drivers/dft_driver.py RENAMED
@@ -88,6 +88,7 @@ def run_dft(mol_name, config, charge=None, spin=0):
88
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  with_solvent = config.get('with_solvent', False)
89
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  with_grad = config.get('with_grad', True)
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  with_hess = config.get('with_hess', True)
91
+ save_density = config.get('save_density', False)
91
92
  input_dir = config.get('input_dir', './')
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  # I/O
@@ -168,6 +169,19 @@ def run_dft(mol_name, config, charge=None, spin=0):
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  if isinstance(dm, cupy.ndarray): dm = dm.get()
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  h5f.create_dataset('dm', data=dm)
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172
+ if save_density and xc.lower() != 'hf':
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+ weights = mf.grids.weights
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+ coords = mf.grids.coords
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+ rho = mf._numint.get_rho(mf.mol, dm, mf.grids)
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+
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+ if isinstance(weights, cupy.ndarray): weights = weights.get()
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+ if isinstance(coords, cupy.ndarray): coords = coords.get()
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+ if isinstance(rho, cupy.ndarray): rho = rho.get()
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+
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+ h5f.create_dataset('grids_weights', data=weights)
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+ h5f.create_dataset('grids_coords', data=coords)
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+ h5f.create_dataset('grids_rho', data=rho)
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+
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  if dm.ndim == 3:
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  # open-shell case
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  mo_energy = mf.mo_energy
{gpu4pyscf-0.8.2 → gpu4pyscf-1.0/gpu4pyscf.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: gpu4pyscf
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- Version: 0.8.2
3
+ Version: 1.0
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  Summary: GPU extensions for PySCF
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  Home-page: UNKNOWN
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  Author: Qiming Sun
{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/LICENSE RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/MANIFEST.in RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/README.md RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/cderi.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/df.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/df/df_jk.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/gks.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/radi.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/rks.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/roks.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/dft/uks.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/grad/rhf.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/grad/rks.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/grad/uhf.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/grad/uks.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/gto/mole.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/lib/diis.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/mp/dfmp2.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/mp/mp2.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/cphf.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/diis.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/ghf.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/hf.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/rohf.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/gpu4pyscf/scf/uhf.py RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/setup.cfg RENAMED
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{gpu4pyscf-0.8.2 → gpu4pyscf-1.0}/setup.py RENAMED
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