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Doc benchmarks update
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pulkin committed Dec 5, 2017
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6 changes: 3 additions & 3 deletions doc/dchf.rst
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Expand Up @@ -88,11 +88,11 @@ The minimal distance is kept constant at 1.4A.
Case 3: Linear alkanes
======================

The benchmark model is :math:`\mathrm{C_{12} H_{26}}` split into ?? clusters by default.
The benchmark model is :math:`\mathrm{C_{4} H_{10}}` split into 4 clusters.

.. image:: plots/alkane-12-domains.svg
.. image:: plots/alkane-4-domains.svg

The density matrix
------------------

#.. plot:: plots/27-dchf-errors-locality-alkane_cached.py
.. plot:: plots/27-dchf-errors-locality-alkane_cached.py
2 changes: 1 addition & 1 deletion doc/plots/20-dchf-convergence-he.py
Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,7 @@ def calculate(model, domain_size, buffer_size=0, diis=True):

# Since the convergence criterion is never met an exception will be raised
try:
hf.kernel(tolerance=0, maxiter=maxiter, dm_hook="diis" if diis else None)
hf.kernel(tolerance=0, maxiter=maxiter, fock_hook="diis" if diis else None)
except RuntimeError:
pass
return hf.convergence_history
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18 changes: 9 additions & 9 deletions doc/plots/20-dchf-convergence-he_cached.py
Original file line number Diff line number Diff line change
Expand Up @@ -3,15 +3,15 @@
This file was generated automatically.
"""
from matplotlib import pyplot
pyplot.semilogy([1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30], [0.0057099591153214613, 0.00043273689330769471, 3.2776507787213305e-05, 1.6841550376511805e-10, 7.7719608526649608e-11, 5.0553339292491728e-11, 3.7474912062407384e-11, 2.9780622412545199e-11, 3.2329694477084558e-13, 4.2537084965488248e-12, 2.3413493366319926e-12, 1.4624967903387187e-12, 8.9073193265676309e-13, 4.6440629120070298e-13, 1.2245759961615477e-13, 1.1990408665951691e-13, 6.7834626804597065e-14, 3.8746783559417963e-14, 2.1760371282653068e-14, 1.0547118733938987e-14, 5.2180482157382357e-15, 3.7747582837255322e-15, 2.6645352591003757e-15, 2.1094237467877974e-15, 1.3322676295501878e-15, 1.3322676295501878e-15, 1.1102230246251565e-15, 1.1102230246251565e-15, 1.1102230246251565e-15, 1.2212453270876722e-15], marker='o', label='N=6 DIIS')
pyplot.semilogy([1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30], [0.0057099591153214613, 0.00043273689330769471, 3.2776507787213305e-05, 2.4824612465668139e-06, 1.8801861234596373e-07, 1.4240298940038087e-08, 1.0785429216397802e-09, 8.1687989705869768e-11, 6.1879390500507725e-12, 4.6851411639181606e-13, 3.652633751016765e-14, 3.5527136788005009e-15, 1.6653345369377348e-15, 5.5511151231257827e-16, 6.6613381477509392e-16, 7.7715611723760958e-16, 8.8817841970012523e-16, 1.1102230246251565e-15, 6.6613381477509392e-16, 4.4408920985006262e-16, 5.5511151231257827e-16, 9.9920072216264089e-16, 1.2212453270876722e-15, 9.9920072216264089e-16, 5.5511151231257827e-16, 1.1102230246251565e-15, 4.4408920985006262e-16, 8.8817841970012523e-16, 9.9920072216264089e-16, 6.6613381477509392e-16], marker='o', label='N=6 plain')
pyplot.semilogy([1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30], [0.0057099591274012429, 0.00043273688941170008, 3.2776507492449092e-05, 1.6841539274281558e-10, 7.7719497504347146e-11, 5.0554449515516353e-11, 3.7475245129314771e-11, 2.9777735832681174e-11, 3.1352698215414421e-13, 4.2530423627340497e-12, 2.3419044481443052e-12, 1.4624967903387187e-12, 8.9062091035430058e-13, 4.645173135031655e-13, 1.2290168882600483e-13, 1.2090328738167955e-13, 6.7279515292284486e-14, 3.907985046680551e-14, 2.1094237467877974e-14, 1.0436096431476471e-14, 5.3290705182007514e-15, 4.2188474935755949e-15, 2.886579864025407e-15, 1.3322676295501878e-15, 1.3322676295501878e-15, 1.3322676295501878e-15, 1.1102230246251565e-15, 1.4432899320127035e-15, 1.2212453270876722e-15, 1.2212453270876722e-15], marker='o', label='N=12 DIIS')
pyplot.semilogy([1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30], [0.0057099591274012429, 0.00043273688941170008, 3.2776507492449092e-05, 2.4824612235851973e-06, 1.8801860990347308e-07, 1.424029905106039e-08, 1.0785440318628048e-09, 8.1688322772777155e-11, 6.1872729162359974e-12, 4.6962433941644122e-13, 3.6304292905242619e-14, 3.219646771412954e-15, 1.2212453270876722e-15, 1.3322676295501878e-15, 1.2212453270876722e-15, 8.8817841970012523e-16, 8.8817841970012523e-16, 8.8817841970012523e-16, 8.8817841970012523e-16, 6.6613381477509392e-16, 6.6613381477509392e-16, 8.8817841970012523e-16, 9.9920072216264089e-16, 9.9920072216264089e-16, 6.6613381477509392e-16, 1.4432899320127035e-15, 1.5543122344752192e-15, 1.9984014443252818e-15, 1.4432899320127035e-15, 8.8817841970012523e-16], marker='o', label='N=12 plain')
pyplot.semilogy([1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30], [0.0057099591314280218, 0.00043273688811196198, 3.277650739352822e-05, 1.6841439354209342e-10, 7.7719164437439758e-11, 5.0554449515516353e-11, 3.7475578196222159e-11, 2.9776958676563936e-11, 3.0297986342020522e-13, 4.2533754296414372e-12, 2.34079422511968e-12, 1.4624967903387187e-12, 8.9062091035430058e-13, 4.645173135031655e-13, 1.2223555501122974e-13, 1.1979306435705439e-13, 6.8056671409522096e-14, 3.9412917374193057e-14, 2.1316282072803006e-14, 1.0436096431476471e-14, 5.440092820663267e-15, 3.9968028886505635e-15, 2.6645352591003757e-15, 1.9984014443252818e-15, 1.4432899320127035e-15, 1.3322676295501878e-15, 1.4432899320127035e-15, 1.5543122344752192e-15, 1.3322676295501878e-15, 1.2212453270876722e-15], marker='o', label='N=18 DIIS')
pyplot.semilogy([1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30], [0.0057099591314280218, 0.00043273688811196198, 3.2776507393750265e-05, 2.4824612164797699e-06, 1.8801860945938387e-07, 1.4240298829015785e-08, 1.0785442539074097e-09, 8.1688322772777155e-11, 6.1876059831433849e-12, 4.6973536171890373e-13, 3.6415315207705135e-14, 3.3306690738754696e-15, 1.4432899320127035e-15, 1.1102230246251565e-15, 8.8817841970012523e-16, 1.1102230246251565e-15, 1.3322676295501878e-15, 9.9920072216264089e-16, 6.6613381477509392e-16, 1.2212453270876722e-15, 1.1102230246251565e-15, 9.9920072216264089e-16, 7.7715611723760958e-16, 1.4432899320127035e-15, 7.7715611723760958e-16, 1.1102230246251565e-15, 9.9920072216264089e-16, 7.7715611723760958e-16, 8.8817841970012523e-16, 8.8817841970012523e-16], marker='o', label='N=18 plain')
pyplot.xlabel('Step')
pyplot.ylabel('Error in the density matrix')
pyplot.grid(axis='y')
pyplot.semilogy([1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30], [0.0057099591153214613, 0.00043273689330769471, 3.2776507787213305e-05, 2.4824612465668139e-06, 1.8801861234596373e-07, 1.4240298940038087e-08, 1.0785429216397802e-09, 8.1687989705869768e-11, 6.1879390500507725e-12, 4.6851411639181606e-13, 3.652633751016765e-14, 3.5527136788005009e-15, 1.6653345369377348e-15, 5.5511151231257827e-16, 6.6613381477509392e-16, 7.7715611723760958e-16, 8.8817841970012523e-16, 1.1102230246251565e-15, 6.6613381477509392e-16, 4.4408920985006262e-16, 5.5511151231257827e-16, 9.9920072216264089e-16, 1.2212453270876722e-15, 9.9920072216264089e-16, 5.5511151231257827e-16, 1.1102230246251565e-15, 4.4408920985006262e-16, 8.8817841970012523e-16, 9.9920072216264089e-16, 6.6613381477509392e-16], marker="o", label="N=6 DIIS")
pyplot.semilogy([1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30], [0.0057099591153214613, 0.00043273689330769471, 3.2776507787213305e-05, 2.4824612465668139e-06, 1.8801861234596373e-07, 1.4240298940038087e-08, 1.0785429216397802e-09, 8.1687989705869768e-11, 6.1879390500507725e-12, 4.6851411639181606e-13, 3.652633751016765e-14, 3.5527136788005009e-15, 1.6653345369377348e-15, 5.5511151231257827e-16, 6.6613381477509392e-16, 7.7715611723760958e-16, 8.8817841970012523e-16, 1.1102230246251565e-15, 6.6613381477509392e-16, 4.4408920985006262e-16, 5.5511151231257827e-16, 9.9920072216264089e-16, 1.2212453270876722e-15, 9.9920072216264089e-16, 5.5511151231257827e-16, 1.1102230246251565e-15, 4.4408920985006262e-16, 8.8817841970012523e-16, 9.9920072216264089e-16, 6.6613381477509392e-16], marker="o", label="N=6 plain")
pyplot.semilogy([1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30], [0.0057099591274012429, 0.00043273688941170008, 3.2776507492449092e-05, 2.4824612235851973e-06, 1.8801860990347308e-07, 1.424029905106039e-08, 1.0785440318628048e-09, 8.1688322772777155e-11, 6.1872729162359974e-12, 4.6962433941644122e-13, 3.6304292905242619e-14, 3.219646771412954e-15, 1.2212453270876722e-15, 1.3322676295501878e-15, 1.2212453270876722e-15, 8.8817841970012523e-16, 8.8817841970012523e-16, 8.8817841970012523e-16, 8.8817841970012523e-16, 6.6613381477509392e-16, 6.6613381477509392e-16, 8.8817841970012523e-16, 9.9920072216264089e-16, 9.9920072216264089e-16, 6.6613381477509392e-16, 1.4432899320127035e-15, 1.5543122344752192e-15, 1.9984014443252818e-15, 1.4432899320127035e-15, 8.8817841970012523e-16], marker="o", label="N=12 DIIS")
pyplot.semilogy([1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30], [0.0057099591274012429, 0.00043273688941170008, 3.2776507492449092e-05, 2.4824612235851973e-06, 1.8801860990347308e-07, 1.424029905106039e-08, 1.0785440318628048e-09, 8.1688322772777155e-11, 6.1872729162359974e-12, 4.6962433941644122e-13, 3.6304292905242619e-14, 3.219646771412954e-15, 1.2212453270876722e-15, 1.3322676295501878e-15, 1.2212453270876722e-15, 8.8817841970012523e-16, 8.8817841970012523e-16, 8.8817841970012523e-16, 8.8817841970012523e-16, 6.6613381477509392e-16, 6.6613381477509392e-16, 8.8817841970012523e-16, 9.9920072216264089e-16, 9.9920072216264089e-16, 6.6613381477509392e-16, 1.4432899320127035e-15, 1.5543122344752192e-15, 1.9984014443252818e-15, 1.4432899320127035e-15, 8.8817841970012523e-16], marker="o", label="N=12 plain")
pyplot.semilogy([1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30], [0.0057099591314280218, 0.00043273688811196198, 3.2776507393750265e-05, 2.4824612164797699e-06, 1.8801860945938387e-07, 1.4240298829015785e-08, 1.0785442539074097e-09, 8.1688322772777155e-11, 6.1876059831433849e-12, 4.6973536171890373e-13, 3.6415315207705135e-14, 3.3306690738754696e-15, 1.4432899320127035e-15, 1.1102230246251565e-15, 8.8817841970012523e-16, 1.1102230246251565e-15, 1.3322676295501878e-15, 9.9920072216264089e-16, 6.6613381477509392e-16, 1.2212453270876722e-15, 1.1102230246251565e-15, 9.9920072216264089e-16, 7.7715611723760958e-16, 1.4432899320127035e-15, 7.7715611723760958e-16, 1.1102230246251565e-15, 9.9920072216264089e-16, 7.7715611723760958e-16, 8.8817841970012523e-16, 8.8817841970012523e-16], marker="o", label="N=18 DIIS")
pyplot.semilogy([1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30], [0.0057099591314280218, 0.00043273688811196198, 3.2776507393750265e-05, 2.4824612164797699e-06, 1.8801860945938387e-07, 1.4240298829015785e-08, 1.0785442539074097e-09, 8.1688322772777155e-11, 6.1876059831433849e-12, 4.6973536171890373e-13, 3.6415315207705135e-14, 3.3306690738754696e-15, 1.4432899320127035e-15, 1.1102230246251565e-15, 8.8817841970012523e-16, 1.1102230246251565e-15, 1.3322676295501878e-15, 9.9920072216264089e-16, 6.6613381477509392e-16, 1.2212453270876722e-15, 1.1102230246251565e-15, 9.9920072216264089e-16, 7.7715611723760958e-16, 1.4432899320127035e-15, 7.7715611723760958e-16, 1.1102230246251565e-15, 9.9920072216264089e-16, 7.7715611723760958e-16, 8.8817841970012523e-16, 8.8817841970012523e-16], marker="o", label="N=18 plain")
pyplot.xlabel("Step")
pyplot.ylabel("Error in the density matrix")
pyplot.grid(axis="y")
pyplot.legend()
pyplot.show()

10 changes: 5 additions & 5 deletions doc/plots/21-dchf-complexity-he_cached.py
Original file line number Diff line number Diff line change
Expand Up @@ -3,11 +3,11 @@
This file was generated automatically.
"""
from matplotlib import pyplot
pyplot.loglog([8, 12, 16, 24, 32, 48, 64, 96, 128], [0.1746530532836914, 0.18695402145385742, 0.31163692474365234, 0.5765421390533447, 0.8119499683380127, 1.5668630599975586, 2.689554214477539, 6.276839971542358, 11.669987916946411], marker='o', label='DCHF pow=2.1')
pyplot.loglog([8, 12, 16, 24, 32, 48, 64], [0.22156786918640137, 0.4335758686065674, 0.4901919364929199, 0.9721400737762451, 1.8620259761810303, 8.145994186401367, 25.85042905807495], marker='x', label='pyscf HF pow=4.0')
pyplot.loglog([8, 12, 16, 24, 32, 48], [0.15764093399047852, 0.3323171138763428, 0.7798738479614258, 2.8501620292663574, 8.28087306022644, 41.876227140426636], marker='+', label='custom HF pow=4.0')
pyplot.xlabel('Model size')
pyplot.ylabel('Run time (s)')
pyplot.loglog([8, 12, 16, 24, 32, 48, 64, 96, 128], [0.17848706245422363, 0.5229079723358154, 0.35329699516296387, 0.5983419418334961, 0.9985260963439941, 2.161851167678833, 4.0210840702056885, 7.292679071426392, 13.123650074005127], marker="o", label="DCHF pow=1.8")
pyplot.loglog([8, 12, 16, 24, 32, 48, 64], [0.3712151050567627, 0.5057680606842041, 0.4011690616607666, 0.9963510036468506, 2.138338804244995, 7.491663932800293, 24.31985902786255], marker="x", label="pyscf HF pow=4.0")
pyplot.loglog([8, 12, 16, 24, 32, 48], [0.24097490310668945, 0.32451510429382324, 0.7718098163604736, 3.1789391040802, 9.322949171066284, 45.978023052215576], marker="+", label="custom HF pow=3.9")
pyplot.xlabel("Model size")
pyplot.ylabel("Run time (s)")
pyplot.legend()
pyplot.show()

13 changes: 10 additions & 3 deletions doc/plots/27-dchf-errors-locality-alkane.py
Original file line number Diff line number Diff line change
Expand Up @@ -10,13 +10,16 @@

tolerance = 1e-5

draw_cluster_model("alkane-12", width=800, height=200)
exit()
draw_cluster_model("alkane-4", width=800, height=200)

dchf = load_pyscf_cluster_model("alkane-12")
dchf = load_pyscf_cluster_model("alkane-4")
dchf.__mol__.verbose = 4
dchf.kernel()

# dchf_nb = load_pyscf_cluster_model("alkane-12", isolated_cluster=True)
# dchf_nb.__mol__.verbose = 4
# dchf_nb.kernel(fock_hook=None)

hf = scf.RHF(dchf.__mol__)
hf.kernel()
dm_ref = hf.make_rdm1()
Expand All @@ -26,8 +29,12 @@
print "DM intrinsic error:", abs(dm_ref*mask).max()
print "Energy diff:", abs(dchf.e_tot - hf.e_tot)

# pyplot.figure(figsize=(20, 4.8))
pyplot.figure(figsize=(12, 4.8))
for hf, subplot, title in (
# (hf, 131, "HF"),
# (dchf_nb, 132, "DC-HF (no buffer)"),
# (dchf, 133, "DC-HF"),
(hf, 121, "HF"),
(dchf, 122, "DC-HF"),
):
Expand Down
16 changes: 16 additions & 0 deletions doc/plots/27-dchf-errors-locality-alkane_cached.py

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33 changes: 21 additions & 12 deletions doc/plots/models.json
Original file line number Diff line number Diff line change
Expand Up @@ -14,21 +14,30 @@
{"buffer": [2, 3, 11, 12, 6, 7, 15, 16, 17], "core": [4, 5, 13, 14]},
{"buffer": [4, 5, 13, 14], "core": [6, 7, 15, 16, 17]}]
},
"alkane-4": {
"pyscf-string": "H 4.42014622 4.16792406 3.37924476; C 5.29939098 3.54076487 3.37924476; H 5.29939098 2.91360568 4.25848952; H 5.29939098 2.91360568 2.50000000; C 6.45909854 4.36797623 3.37924476; H 6.45909854 4.99513542 4.25848952; H 6.45909854 4.99513542 2.50000000; C 7.61880609 3.54076487 3.37924476; H 7.61880609 2.91360568 4.25848952; H 7.61880609 2.91360568 2.50000000; C 8.77851365 4.36797623 3.37924476; H 8.77851365 4.99513542 4.25848952; H 8.77851365 4.99513542 2.50000000; H 9.65775841 3.74081704 3.37924476",
"domains": [
{"core": [0, 1, 2, 3], "buffer": [4, 5, 6, 7, 8, 9]} ,
{"core": [4, 5, 6], "buffer": [0, 1, 2, 3, 7, 8, 9, 10, 11, 12, 13]} ,
{"core": [7, 8, 9], "buffer": [0, 1, 2, 3, 4, 5, 6, 10, 11, 12, 13]} ,
{"core": [10, 11, 12, 13], "buffer": [4, 5, 6, 7, 8, 9]}
]
},
"alkane-12": {
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"domains": [
{"core": [0, 1, 2, 3], "buffer": [4, 5, 6, 7, 8, 9, 10, 11, 12]} ,
{"core": [4, 5, 6], "buffer": [0, 1, 2, 3, 7, 8, 9, 10, 11, 12, 13, 14, 15]} ,
{"core": [7, 8, 9], "buffer": [0, 1, 2, 3, 4, 5, 6, 10, 11, 12, 13, 14, 15, 16, 17, 18]} ,
{"core": [10, 11, 12], "buffer": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 13, 14, 15, 16, 17, 18, 19, 20, 21]} ,
{"core": [13, 14, 15], "buffer": [4, 5, 6, 7, 8, 9, 10, 11, 12, 16, 17, 18, 19, 20, 21, 22, 23, 24]} ,
{"core": [16, 17, 18], "buffer": [7, 8, 9, 10, 11, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24, 25, 26, 27]} ,
{"core": [19, 20, 21], "buffer": [10, 11, 12, 13, 14, 15, 16, 17, 18, 22, 23, 24, 25, 26, 27, 28, 29, 30]} ,
{"core": [22, 23, 24], "buffer": [13, 14, 15, 16, 17, 18, 19, 20, 21, 25, 26, 27, 28, 29, 30, 31, 32, 33]} ,
{"core": [25, 26, 27], "buffer": [16, 17, 18, 19, 20, 21, 22, 23, 24, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37]} ,
{"core": [28, 29, 30], "buffer": [19, 20, 21, 22, 23, 24, 25, 26, 27, 31, 32, 33, 34, 35, 36, 37]} ,
{"core": [31, 32, 33], "buffer": [22, 23, 24, 25, 26, 27, 28, 29, 30, 34, 35, 36, 37]} ,
{"core": [34, 35, 36, 37], "buffer": [25, 26, 27, 28, 29, 30, 31, 32, 33]}
{"core": [0, 1, 2, 3], "buffer": []} ,
{"core": [4, 5, 6], "buffer": []} ,
{"core": [7, 8, 9], "buffer": []} ,
{"core": [10, 11, 12], "buffer": []} ,
{"core": [13, 14, 15], "buffer": []} ,
{"core": [16, 17, 18], "buffer": []} ,
{"core": [19, 20, 21], "buffer": []} ,
{"core": [22, 23, 24], "buffer": []} ,
{"core": [25, 26, 27], "buffer": []} ,
{"core": [28, 29, 30], "buffer": []} ,
{"core": [31, 32, 33], "buffer": []} ,
{"core": [34, 35, 36, 37], "buffer": []}
]
},
"graphite-cluster-6": {
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