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Qcarchive update #187

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88c66cb
updated qcharcive code to fetch OpenFF Full Optimization Benchmark 1 …
chrisiacovella Sep 20, 2023
6f8198e
Updated torsiondrive parsing. I'm not sure this has sufficient testing.
chrisiacovella Sep 21, 2023
3e5a58f
Adding in some testing of the torsion function
chrisiacovella Sep 21, 2023
94add0c
Adding in some testing of the torsion function.
chrisiacovella Sep 21, 2023
908c35f
Updated collection type name.
chrisiacovella Sep 21, 2023
2afcd1d
fixed import issue in test
chrisiacovella Sep 21, 2023
aa41891
fixed parsing of the schema.
chrisiacovella Sep 21, 2023
dc7b10c
fixing a typo that was causing failure of torsion test.
chrisiacovella Sep 21, 2023
bc3e983
Merge branch 'main' into qcarchive_update
mikemhenry Sep 21, 2023
9cb3189
Slight change to code to add in a function that uses the iterate_reco…
chrisiacovella Sep 21, 2023
59dd1a8
Merge remote-tracking branch 'origin/qcarchive_update' into qcarchive…
chrisiacovella Sep 21, 2023
cb28a48
merged with updated dgl update; removing qcportal pinning to the old …
chrisiacovella Sep 21, 2023
f48ae7c
Made spec_name be a variable
chrisiacovella Sep 21, 2023
5f638fd
Adding in some docstrings
chrisiacovella Sep 21, 2023
86042f3
Addressed Mike's comment.s
chrisiacovella Sep 21, 2023
3861bd7
Added additional basic docstring.
chrisiacovella Sep 21, 2023
4821aad
Added additional basic docstring for torsion parsing
chrisiacovella Sep 21, 2023
a6a4cdf
Fixed bug in iterate function; added test to catch that bug .
chrisiacovella Sep 22, 2023
54ce464
Added support for singlepoint datasets
chrisiacovella Sep 22, 2023
a05bff7
fixing error in test.
chrisiacovella Sep 22, 2023
87e9d5a
Changing the dataset for singlepoint testing as we need to ensure the…
chrisiacovella Sep 22, 2023
384bcc1
Changing the dataset for singlepoint testing as we need to ensure the…
chrisiacovella Sep 22, 2023
cac1776
Move the schema conversion to after checking if a dataset is supporte…
chrisiacovella Sep 22, 2023
01c9de5
Removed support for singlepoint dataset, as openff.molecule cannot pa…
chrisiacovella Sep 22, 2023
3cf37d0
Removed support for singlepoint dataset, as openff.molecule cannot pa…
chrisiacovella Sep 23, 2023
3f32536
Merge branch 'main' into qcarchive_update
mikemhenry Oct 8, 2024
3a3700c
Merge branch 'main' into qcarchive_update
mikemhenry Oct 8, 2024
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3 changes: 2 additions & 1 deletion espaloma/data/qcarchive_utils.py
Original file line number Diff line number Diff line change
Expand Up @@ -185,7 +185,8 @@ def get_graphs(collection, record_names, spec_name="default"):
collection.iterate_records(record_names, specification_names=[spec_name]),
collection.iterate_entries(record_names),
):
g = process_record(record, entry)
# note interate records returns a tuple of lenth 3 (name, spec_name, actual record)
g = process_record(record[2], entry)
g_list.append(g)

return g_list
Expand Down
5 changes: 5 additions & 0 deletions espaloma/data/tests/test_qcarchive.py
Original file line number Diff line number Diff line change
Expand Up @@ -12,6 +12,11 @@ def test_get_graph():
collection, record_names = qcarchive_utils.get_collection(client)
record_name = record_names[0]
graph = qcarchive_utils.get_graph(collection, record_name)
assert graph is not None

graphs = qcarchive_utils.get_graphs(collection, record_names[0:2])
assert len(graphs) == 2
assert graphs[0] is not None


def test_get_torsiondrive():
Expand Down