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add vmfc tests. fix the psi4 vmfc g/h bug (#8)
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* add vmfc tests. fix the psi4 vmfc g/h bug

* revise; still two fails

* last two
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@loriab
loriab authored Apr 12, 2024
1 parent b8f0645 commit 7f54841
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49 changes: 36 additions & 13 deletions qcmanybody/manybody.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -57,6 +57,13 @@ def __init__(
if len(self.bsse_type) == 0:
raise ValueError("No BSSE correction specified")

if BsseEnum.vmfc in self.bsse_type and len(set(self.levels.values())) == 1:
# For single-modelchem VMFC, NOCP & sometimes CP are produced for free
if BsseEnum.nocp not in self.bsse_type:
self.bsse_type.append(BsseEnum.nocp)
if BsseEnum.cp not in self.bsse_type and self.max_nbody == self.nfragments:
self.bsse_type.append(BsseEnum.cp)

self.return_bsse_type = self.bsse_type[0]

###############################
Expand Down Expand Up @@ -276,18 +283,8 @@ def _assemble_nbody_components(
# Compute vmfc
if BsseEnum.vmfc in bsse_type:
for nb in nbodies:
# TODO I think this is correct for all properties...
# for k in range(1, nb + 1):
# vmfc_body_dict[nb] += vmfc_by_level[k]

# TODO - but below was used for gradient/hessian in psi4?
if property_label == "energy":
for k in range(1, nb + 1):
vmfc_body_dict[nb] += vmfc_by_level[k]
else:
if nb > 1:
vmfc_body_dict[nb] = vmfc_by_level[nb - 1]
vmfc_body_dict[nb] += vmfc_by_level[nb]
for k in range(1, nb + 1):
vmfc_body_dict[nb] += vmfc_by_level[k]

# Collect specific and generalized returns
results = {
Expand Down Expand Up @@ -408,8 +405,34 @@ def _analyze(

def analyze(
self,
component_results: Dict[str, Dict[str, Union[float, np.ndarray]]], # component_results[label][property] = 1.23
component_results: Dict[str, Dict[str, Union[float, np.ndarray]]],
):
"""
Parameters
----------
component_results
Nested dictionary with results from all individual molecular system
calculations, including all subsystem/basis combinations, all model
chemistries, and all properties (e.g., e/g/h).
For example, the below is the format for a nocp gradient run on a
helium dimer with 1-body at CCSD and 2-body at MP2. The outer string
key can be generated with the ``qcmanybody.utils.labeler`` function.
The inner string key is any property; QCManyBody presently knows how
to process energy/gradient/Hessian.
{'["ccsd", [1], [1]]': {'energy': -2.87, 'gradient': array([[0., 0., 0.]])},
'["ccsd", [2], [2]]': {'energy': -2.87, 'gradient': array([[0., 0., 0.]])},
'["mp2", [1], [1]]': {'energy': -2.86, 'gradient': array([[0., 0., 0.]])},
'["mp2", [2], [2]]': {'energy': -2.86, 'gradient': array([[0., 0., 0.]])},
'["mp2", [1, 2], [1, 2]]': {'energy': -5.73, 'gradient': array([[ 0., 0., 0.0053], [ 0., 0., -0.0053]])},
}
Return
------
"""

# All properties that were passed to us
available_properties = set()
Expand Down
10 changes: 8 additions & 2 deletions qcmanybody/models/manybody_v1.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -475,11 +475,17 @@ class Config:
))


class ProtoModelSkipDefaults(ProtoModel):

class Config(ProtoModel.Config):
serialize_skip_defaults = True
force_skip_defaults = True


ManyBodyResultProperties = create_model(
"ManyBodyResultProperties",
#__config__=ConfigDict(title='abc'),
#__doc__=manybodyresultproperties_doc, # needs later pydantic
__base__=ProtoModel,
__base__=ProtoModelSkipDefaults,
**mbprop,
)

Expand Down
209 changes: 124 additions & 85 deletions qcmanybody/models/test_mbe_he4_multilevel.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,8 @@
from qcmanybody.models.qcng_computer import ManyBodyComputerQCNG, qcvars_to_manybodyproperties

import qcengine as qcng
from .addons import using
from addons import using
from test_mbe_he4_singlelevel import sumdict

def skprop(qcvar):
# qcng: return qcng.procedures.manybody.qcvars_to_manybodyproperties[qcvar]
Expand Down Expand Up @@ -185,6 +186,18 @@ def mbe_data_multilevel_631g():
"CP-CORRECTED 2-BODY CONTRIBUTION TO ENERGY": 0.009589981022,
"CP-CORRECTED 3-BODY CONTRIBUTION TO ENERGY": -0.000266034234,
"CP-CORRECTED 4-BODY CONTRIBUTION TO ENERGY": 0.000052364064,

"VMFC-CORRECTED TOTAL ENERGY THROUGH 1-BODY": -11.480648555603,
"VMFC-CORRECTED TOTAL ENERGY THROUGH 2-BODY": -11.471163557706,
"VMFC-CORRECTED TOTAL ENERGY THROUGH 3-BODY": -11.471402496106,
"VMFC-CORRECTED TOTAL ENERGY THROUGH 4-BODY": -11.471350132042,
"VMFC-CORRECTED INTERACTION ENERGY THROUGH 1-BODY": 0.0,
"VMFC-CORRECTED INTERACTION ENERGY THROUGH 2-BODY": 0.009484997897,
"VMFC-CORRECTED INTERACTION ENERGY THROUGH 3-BODY": 0.009246059497,
"VMFC-CORRECTED INTERACTION ENERGY THROUGH 4-BODY": 0.009298423561,
"VMFC-CORRECTED 2-BODY CONTRIBUTION TO ENERGY": 0.009484997897,
"VMFC-CORRECTED 3-BODY CONTRIBUTION TO ENERGY": -0.000238938400,
"VMFC-CORRECTED 4-BODY CONTRIBUTION TO ENERGY": 0.000052364064,
},
# 1,2: ccsd; 3,4: mp2, all 6-31G
"22": {
Expand All @@ -211,6 +224,18 @@ def mbe_data_multilevel_631g():
"CP-CORRECTED 2-BODY CONTRIBUTION TO ENERGY": 0.009942616831,
"CP-CORRECTED 3-BODY CONTRIBUTION TO ENERGY": -0.000266034234,
"CP-CORRECTED 4-BODY CONTRIBUTION TO ENERGY": 0.000058523922,

"VMFC-CORRECTED TOTAL ENERGY THROUGH 1-BODY": -11.480648555603,
"VMFC-CORRECTED TOTAL ENERGY THROUGH 2-BODY": -11.470821409457,
"VMFC-CORRECTED TOTAL ENERGY THROUGH 3-BODY": -11.471060347857,
"VMFC-CORRECTED TOTAL ENERGY THROUGH 4-BODY": -11.471001823935,
"VMFC-CORRECTED INTERACTION ENERGY THROUGH 1-BODY": 0.0,
"VMFC-CORRECTED INTERACTION ENERGY THROUGH 2-BODY": 0.009827146147,
"VMFC-CORRECTED INTERACTION ENERGY THROUGH 3-BODY": 0.009588207746,
"VMFC-CORRECTED INTERACTION ENERGY THROUGH 4-BODY": 0.009646731668,
"VMFC-CORRECTED 2-BODY CONTRIBUTION TO ENERGY": 0.009827146147,
"VMFC-CORRECTED 3-BODY CONTRIBUTION TO ENERGY": -0.000238938400,
"VMFC-CORRECTED 4-BODY CONTRIBUTION TO ENERGY": 0.000058523922,
},
}

Expand Down Expand Up @@ -253,97 +278,50 @@ def mbe_data_multilevel_631g():
"VMFC-CORRECTED 4-BODY CONTRIBUTION TO ENERGY": 6.299342870974556e-05,
}

sumdict = {
"4b_all": {
"NOCP-CORRECTED TOTAL ENERGY": "NOCP-CORRECTED TOTAL ENERGY THROUGH 4-BODY",
"NOCP-CORRECTED INTERACTION ENERGY": "NOCP-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",
"CP-CORRECTED TOTAL ENERGY": "CP-CORRECTED TOTAL ENERGY THROUGH 4-BODY",
"CP-CORRECTED INTERACTION ENERGY": "CP-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",

sumdict_multi = {
"4b_vmfc_rtd": {
"VMFC-CORRECTED TOTAL ENERGY": "VMFC-CORRECTED TOTAL ENERGY THROUGH 4-BODY",
"VMFC-CORRECTED INTERACTION ENERGY": "VMFC-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",
},
"4b_nocpcp": {
"NOCP-CORRECTED TOTAL ENERGY": "NOCP-CORRECTED TOTAL ENERGY THROUGH 4-BODY",
"NOCP-CORRECTED INTERACTION ENERGY": "NOCP-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",
"CP-CORRECTED TOTAL ENERGY": "CP-CORRECTED TOTAL ENERGY THROUGH 4-BODY",
"CP-CORRECTED INTERACTION ENERGY": "CP-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",
},
"4b_nocp_rtd_sio": {
"NOCP-CORRECTED TOTAL ENERGY": "NOCP-CORRECTED TOTAL ENERGY THROUGH 4-BODY",
"NOCP-CORRECTED INTERACTION ENERGY": "NOCP-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",
},
"4b_nocp_sio": {
"NOCP-CORRECTED TOTAL ENERGY": "NOCP-CORRECTED TOTAL ENERGY THROUGH 4-BODY",
"NOCP-CORRECTED INTERACTION ENERGY": "NOCP-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",
},
"4b_cp_rtd_sio": {
"CP-CORRECTED TOTAL ENERGY": "CP-CORRECTED TOTAL ENERGY THROUGH 4-BODY",
"CP-CORRECTED INTERACTION ENERGY": "CP-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",
},
"4b_cp_sio": {
"CP-CORRECTED INTERACTION ENERGY": "CP-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",
},
"4b_nocp_rtd": {
"NOCP-CORRECTED TOTAL ENERGY": "NOCP-CORRECTED TOTAL ENERGY THROUGH 4-BODY",
"NOCP-CORRECTED INTERACTION ENERGY": "NOCP-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",
},
"4b_nocp": {
"NOCP-CORRECTED TOTAL ENERGY": "NOCP-CORRECTED TOTAL ENERGY THROUGH 4-BODY",
"NOCP-CORRECTED INTERACTION ENERGY": "NOCP-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",
},
"4b_cp_rtd": {
"CP-CORRECTED TOTAL ENERGY": "CP-CORRECTED TOTAL ENERGY THROUGH 4-BODY",
"CP-CORRECTED INTERACTION ENERGY": "CP-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",
},
"4b_cp": {
"CP-CORRECTED INTERACTION ENERGY": "CP-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",
},
"3b_nocp_rtd": {
"NOCP-CORRECTED TOTAL ENERGY": "NOCP-CORRECTED TOTAL ENERGY THROUGH 3-BODY",
"NOCP-CORRECTED INTERACTION ENERGY": "NOCP-CORRECTED INTERACTION ENERGY THROUGH 3-BODY",
},
"3b_nocp": {
"NOCP-CORRECTED TOTAL ENERGY": "NOCP-CORRECTED TOTAL ENERGY THROUGH 3-BODY",
"NOCP-CORRECTED INTERACTION ENERGY": "NOCP-CORRECTED INTERACTION ENERGY THROUGH 3-BODY",
"4b_vmfc": {
"VMFC-CORRECTED TOTAL ENERGY": "VMFC-CORRECTED TOTAL ENERGY THROUGH 4-BODY", # TODO remove?
"VMFC-CORRECTED INTERACTION ENERGY": "VMFC-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",
},
"3b_cp_rtd": {
"CP-CORRECTED TOTAL ENERGY": "CP-CORRECTED TOTAL ENERGY THROUGH 3-BODY",
"CP-CORRECTED INTERACTION ENERGY": "CP-CORRECTED INTERACTION ENERGY THROUGH 3-BODY",
"3b_vmfc_rtd": {
"VMFC-CORRECTED TOTAL ENERGY": "VMFC-CORRECTED TOTAL ENERGY THROUGH 3-BODY",
"VMFC-CORRECTED INTERACTION ENERGY": "VMFC-CORRECTED INTERACTION ENERGY THROUGH 3-BODY",
},
"3b_cp": {
"CP-CORRECTED INTERACTION ENERGY": "CP-CORRECTED INTERACTION ENERGY THROUGH 3-BODY",
"3b_vmfc": {
"VMFC-CORRECTED TOTAL ENERGY": "VMFC-CORRECTED TOTAL ENERGY THROUGH 3-BODY", # TODO remove?
"VMFC-CORRECTED INTERACTION ENERGY": "VMFC-CORRECTED INTERACTION ENERGY THROUGH 3-BODY",
},
"2b_nocp_rtd": {
"2b_vmfc_rtd": {
"121": {
"VMFC-CORRECTED TOTAL ENERGY": "VMFC-CORRECTED TOTAL ENERGY THROUGH 2-BODY",
"VMFC-CORRECTED INTERACTION ENERGY": "VMFC-CORRECTED INTERACTION ENERGY THROUGH 2-BODY",
},
"22": {
"VMFC-CORRECTED TOTAL ENERGY": "VMFC-CORRECTED TOTAL ENERGY THROUGH 2-BODY",
"VMFC-CORRECTED INTERACTION ENERGY": "VMFC-CORRECTED INTERACTION ENERGY THROUGH 2-BODY",
"NOCP-CORRECTED TOTAL ENERGY": "NOCP-CORRECTED TOTAL ENERGY THROUGH 2-BODY",
"NOCP-CORRECTED INTERACTION ENERGY": "NOCP-CORRECTED INTERACTION ENERGY THROUGH 2-BODY",
},
},
"2b_nocp": {
"2b_vmfc": {
"121": {
"VMFC-CORRECTED TOTAL ENERGY": "VMFC-CORRECTED TOTAL ENERGY THROUGH 2-BODY", # TODO remove?
"VMFC-CORRECTED INTERACTION ENERGY": "VMFC-CORRECTED INTERACTION ENERGY THROUGH 2-BODY",
},
"22": {
"VMFC-CORRECTED TOTAL ENERGY": "VMFC-CORRECTED TOTAL ENERGY THROUGH 2-BODY",
"VMFC-CORRECTED INTERACTION ENERGY": "VMFC-CORRECTED INTERACTION ENERGY THROUGH 2-BODY",
"NOCP-CORRECTED TOTAL ENERGY": "NOCP-CORRECTED TOTAL ENERGY THROUGH 2-BODY",
"NOCP-CORRECTED INTERACTION ENERGY": "NOCP-CORRECTED INTERACTION ENERGY THROUGH 2-BODY",
},
"2b_cp_rtd": {
"CP-CORRECTED TOTAL ENERGY": "CP-CORRECTED TOTAL ENERGY THROUGH 2-BODY",
"CP-CORRECTED INTERACTION ENERGY": "CP-CORRECTED INTERACTION ENERGY THROUGH 2-BODY",
},
"2b_cp": {
"CP-CORRECTED INTERACTION ENERGY": "CP-CORRECTED INTERACTION ENERGY THROUGH 2-BODY",
},
"1b_nocp_rtd": {
"NOCP-CORRECTED TOTAL ENERGY": "NOCP-CORRECTED TOTAL ENERGY THROUGH 1-BODY",
"NOCP-CORRECTED INTERACTION ENERGY": "NOCP-CORRECTED INTERACTION ENERGY THROUGH 1-BODY",
},
"1b_nocp": {
"NOCP-CORRECTED TOTAL ENERGY": "NOCP-CORRECTED TOTAL ENERGY THROUGH 1-BODY",
"NOCP-CORRECTED INTERACTION ENERGY": "NOCP-CORRECTED INTERACTION ENERGY THROUGH 1-BODY",
},
"1b_cp_rtd": {
"CP-CORRECTED TOTAL ENERGY": "CP-CORRECTED TOTAL ENERGY THROUGH 1-BODY",
"CP-CORRECTED INTERACTION ENERGY": "CP-CORRECTED INTERACTION ENERGY THROUGH 1-BODY",
},
"1b_cp": {
"CP-CORRECTED INTERACTION ENERGY": "CP-CORRECTED INTERACTION ENERGY THROUGH 1-BODY",
},
},
}
sumdict.update(sumdict_multi)


@pytest.fixture
Expand Down Expand Up @@ -412,7 +390,6 @@ def he_tetramer():
# {"121": 5,
# "22": 99}, #
# id="4b_cp_sio"),
### TODO add vmfc. 3b nmbe=50
pytest.param(
{"bsse_type": "nocp", "return_total_data": True},
"NOCP-CORRECTED TOTAL ENERGY THROUGH 4-BODY",
Expand Down Expand Up @@ -441,6 +418,20 @@ def he_tetramer():
{"121": 29, # 14md + 15lo vs. 15 for single-level,
"22": 25}, # 10hi + 15lo
id="4b_cp"),
pytest.param(
{"bsse_type": "vmfc", "return_total_data": True},
"VMFC-CORRECTED TOTAL ENERGY THROUGH 4-BODY",
[k for k in he4_refs_conv if (k.startswith("VMFC-"))],
{"121": 65, # was 93 in p4 # 4hi + 18+28md + 15lo vs. 65 for single-level
"22": 65}, # was 83 in p4 # 4+18hi + 28+15lo
id="4b_vmfc_rtd"),
pytest.param(
{"bsse_type": "vmfc", "return_total_data": False},
"VMFC-CORRECTED INTERACTION ENERGY THROUGH 4-BODY",
[k for k in he4_refs_conv if (k.startswith("VMFC-"))],
{"121": 65, # could be 61; was 93 in p4 # 18+28md + 15lo =61
"22": 65}, # could be 61; was 83 in p4 # 18hi + 28+15lo = 61
id="4b_vmfc"),
pytest.param(
{"bsse_type": "nocp", "return_total_data": True, "max_nbody": 3},
"NOCP-CORRECTED TOTAL ENERGY THROUGH 3-BODY",
Expand Down Expand Up @@ -469,6 +460,20 @@ def he_tetramer():
{"121": 14, # 14md vs. 14 for single-level
"22": 24}, # 10hi + 14lo
id="3b_cp"),
pytest.param(
{"bsse_type": "vmfc", "return_total_data": True, "max_nbody": 3},
"VMFC-CORRECTED TOTAL ENERGY THROUGH 3-BODY",
[k for k in he4_refs_conv if (k.startswith("VMFC-") and ("4-BODY" not in k))],
{"121": 50, # 4hi + 18+28md vs. 14? for single-level
"22": 50}, # was 68 in p4 # 4+18hi + 28lo
id="3b_vmfc_rtd"),
pytest.param(
{"bsse_type": "vmfc", "return_total_data": False, "max_nbody": 3},
"VMFC-CORRECTED INTERACTION ENERGY THROUGH 3-BODY",
[k for k in he4_refs_conv if (k.startswith("VMFC-") and ("4-BODY" not in k))],
{"121": 50, # could be 46 # 18+28md =46
"22": 50}, # could be 46; was 68 in p4 # 18hi + 28lo = 46
id="3b_vmfc"),
pytest.param(
{"bsse_type": "nocp", "return_total_data": True, "max_nbody": 2},
"NOCP-CORRECTED TOTAL ENERGY THROUGH 2-BODY",
Expand All @@ -491,12 +496,29 @@ def he_tetramer():
"22": 14}, # 10hi + 4hi(nocp)
id="2b_cp_rtd"),
pytest.param(
{"bsse_type": "cp", "return_total_data": False, "max_nbody": 2},
{"bsse_type": "ssfc", "return_total_data": False, "max_nbody": 2},
"CP-CORRECTED INTERACTION ENERGY THROUGH 2-BODY",
[k for k in he4_refs_conv if (k.startswith("CP-") and ("4-BODY" not in k) and ("3-BODY" not in k) and "TOTAL ENERGY" not in k)],
{"121": 10, # 10md vs. 10 for single-level,
"22": 10}, # 10hi
id="2b_cp"),
pytest.param(
{"bsse_type": "vmfc", "return_total_data": True, "max_nbody": 2},
"VMFC-CORRECTED TOTAL ENERGY THROUGH 2-BODY",
# "22" at 2-body is effectively single-level so nocp enabled ...
{"121": [k for k in he4_refs_conv if (k.startswith("VMFC-") and ("4-BODY" not in k) and ("3-BODY" not in k))],
"22": [k for k in he4_refs_conv if ((k.startswith("VMFC-") or k.startswith("NOCP-")) and ("4-BODY" not in k) and ("3-BODY" not in k))]},
{"121": 22, # 4hi + 18+28md + 15lo vs. 65 for single-level
"22": 22}, # 4+18hi + 28+15lo
id="2b_vmfc_rtd"),
pytest.param(
{"bsse_type": "vmfc", "return_total_data": False, "max_nbody": 2},
"VMFC-CORRECTED INTERACTION ENERGY THROUGH 2-BODY",
{"121": [k for k in he4_refs_conv if (k.startswith("VMFC-") and ("4-BODY" not in k) and ("3-BODY" not in k))],
"22": [k for k in he4_refs_conv if ((k.startswith("VMFC-") or k.startswith("NOCP-")) and ("4-BODY" not in k) and ("3-BODY" not in k))]},
{"121": 22, # TODO could be 18 # 0+18hi = 18
"22": 22}, # TODO could be 18 # 18hi = 18
id="2b_vmfc"),
pytest.param(
{"bsse_type": "nocp", "return_total_data": True, "max_nbody": 1},
"NOCP-CORRECTED TOTAL ENERGY THROUGH 1-BODY",
Expand Down Expand Up @@ -525,6 +547,21 @@ def he_tetramer():
{"121": 0,
"22": 0},
id="1b_cp"),
pytest.param(
{"bsse_type": "vmfc", "return_total_data": True, "max_nbody": 1},
"VMFC-CORRECTED TOTAL ENERGY THROUGH 1-BODY",
# max_nbody=1 is effectively single-modelchem so NOCP available for free
[k for k in he4_refs_conv if ((k.startswith("VMFC-") or k.startswith("NOCP-")) and ("1-BODY" in k))],
{"121": 4, # 4hi
"22": 4},
id="1b_vmfc_rtd"),
pytest.param(
{"bsse_type": "vmfc", "return_total_data": False, "max_nbody": 1},
"VMFC-CORRECTED INTERACTION ENERGY THROUGH 1-BODY",
[k for k in he4_refs_conv if ((k.startswith("VMFC-") or k.startswith("NOCP-")) and ("1-BODY" in k))],
{"121": 4, # TODO could be 0
"22": 4}, # TODO could be 0
id="1b_vmfc"),
])
def test_nbody_he4_multi(levels, mbe_keywords, anskey, bodykeys, calcinfo_nmbe, he_tetramer, request, mbe_data_multilevel_631g):
_inner = request.node.name.split("[")[1].split("]")[0]
Expand Down Expand Up @@ -567,11 +604,13 @@ def test_nbody_he4_multi(levels, mbe_keywords, anskey, bodykeys, calcinfo_nmbe,
refs = he4_refs_conv_multilevel_631g[pattern]
ans = refs[anskey]
ref_nmbe = calcinfo_nmbe[pattern]
atol = 2.0e-8
ref_bodykeys = bodykeys[pattern] if pattern in bodykeys else bodykeys
ref_sumdict = sumdict[kwdsln][pattern] if pattern in sumdict[kwdsln] else sumdict[kwdsln]
atol = 2.5e-8

for qcv, ref in refs.items():
skp = skprop(qcv)
if qcv in bodykeys:
if qcv in ref_bodykeys:
assert compare_values(ref, ret.extras["qcvars"]["nbody"][qcv], atol=atol, label=f"[a] qcvars {qcv}")
assert compare_values(ref, getattr(ret.properties, skp), atol=atol, label=f"[b] skprop {skp}")
else:
Expand All @@ -580,8 +619,8 @@ def test_nbody_he4_multi(levels, mbe_keywords, anskey, bodykeys, calcinfo_nmbe,

for qcv in sumdict["4b_all"]:
skp = skprop(qcv)
if qcv in sumdict[kwdsln]:
ref = refs[sumdict[kwdsln][qcv]]
if qcv in ref_sumdict:
ref = refs[ref_sumdict[qcv]]
assert compare_values(ref, ret.extras["qcvars"]["nbody"][qcv], atol=atol, label=f"[c] qcvars {qcv}")
assert compare_values(ref, getattr(ret.properties, skp), atol=atol, label=f"[d] skprop {skp}")
else:
Expand Down
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