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test_chemprop.py
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import json
import sys
from unittest.mock import patch
import pytest
from apischema import deserialize
from optunaz import optbuild
from optunaz.config.buildconfig import BuildConfig
from optunaz.utils.files_paths import attach_root_path
def test_optbuild_cli(shared_datadir):
testargs = [
"prog",
"--config",
str(attach_root_path("examples/optimization/ChemProp_drd2_50.json")),
"--best-buildconfig-outpath",
str(shared_datadir / "buildconfig.json"),
"--best-model-outpath",
str(shared_datadir / "best.pkl"),
"--merged-model-outpath",
str(shared_datadir / "merged.pkl"),
]
with patch.object(sys, "argv", testargs):
optbuild.main()
with open(shared_datadir / "buildconfig.json", "rt") as fp:
buildconfig = deserialize(BuildConfig, json.load(fp))
assert buildconfig is not None
def test_optbuild_cli_si(shared_datadir):
testargs = [
"prog",
"--config",
str(attach_root_path("examples/optimization/ChemProp_drd2_50_sideinfo.json")),
"--best-buildconfig-outpath",
str(shared_datadir / "buildconfig.json"),
"--best-model-outpath",
str(shared_datadir / "best.pkl"),
"--merged-model-outpath",
str(shared_datadir / "merged.pkl"),
]
with patch.object(sys, "argv", testargs):
optbuild.main()
with open(shared_datadir / "buildconfig.json", "rt") as fp:
buildconfig = deserialize(BuildConfig, json.load(fp))
assert buildconfig is not None
def test_optbuild_pretrained(shared_datadir):
testargs = [
"prog",
"--config",
str(attach_root_path("examples/optimization/ChemProp_drd2_50_retrain.json")),
"--best-buildconfig-outpath",
str(shared_datadir / "buildconfig.json"),
"--best-model-outpath",
str(shared_datadir / "best.pkl"),
"--merged-model-outpath",
str(shared_datadir / "merged.pkl"),
]
with patch.object(sys, "argv", testargs):
optbuild.main()
with open(shared_datadir / "buildconfig.json", "rt") as fp:
buildconfig = deserialize(BuildConfig, json.load(fp))
assert buildconfig is not None
def test_optbuild_cli_si(shared_datadir):
testargs = [
"prog",
"--config",
str(attach_root_path("examples/optimization/ChemProp_drd2_50_sideinfo.json")),
"--best-buildconfig-outpath",
str(shared_datadir / "buildconfig.json"),
"--best-model-outpath",
str(shared_datadir / "best.pkl"),
"--merged-model-outpath",
str(shared_datadir / "merged.pkl"),
]
with patch.object(sys, "argv", testargs):
optbuild.main()
with open(shared_datadir / "buildconfig.json", "rt") as fp:
buildconfig = deserialize(BuildConfig, json.load(fp))
assert buildconfig is not None
def test_optbuild_pretrained_si_cls(shared_datadir):
testargs = [
"prog",
"--config",
str(
attach_root_path("examples/optimization/ChemProp_drd2_50_sideinfo_cls.json")
),
"--best-buildconfig-outpath",
str(shared_datadir / "buildconfig.json"),
"--best-model-outpath",
str(shared_datadir / "best.pkl"),
"--merged-model-outpath",
str(shared_datadir / "merged.pkl"),
]
with patch.object(sys, "argv", testargs):
optbuild.main()
with open(shared_datadir / "buildconfig.json", "rt") as fp:
buildconfig = deserialize(BuildConfig, json.load(fp))
assert buildconfig is not None
def test_optbuild_pretrained_missing_file(shared_datadir):
testargs = [
"prog",
"--config",
str(
attach_root_path(
"examples/optimization/ChemProp_drd2_50_retrain_missingfile.json"
)
),
"--best-buildconfig-outpath",
str(shared_datadir / "buildconfig.json"),
"--best-model-outpath",
str(shared_datadir / "best.pkl"),
"--merged-model-outpath",
str(shared_datadir / "merged.pkl"),
]
with patch.object(sys, "argv", testargs):
optbuild.main()
with open(shared_datadir / "buildconfig.json", "rt") as fp:
buildconfig = deserialize(BuildConfig, json.load(fp))
assert buildconfig is not None
def test_optbuild_pretrained_reg_on_cls(shared_datadir):
testargs = [
"prog",
"--config",
str(
attach_root_path(
"examples/optimization/ChemProp_drd2_50_retrain_cls_error.json"
)
),
"--best-buildconfig-outpath",
str(shared_datadir / "buildconfig.json"),
"--best-model-outpath",
str(shared_datadir / "best.pkl"),
"--merged-model-outpath",
str(shared_datadir / "merged.pkl"),
]
with pytest.raises(
ValueError,
match="Exiting since no trials returned values",
):
with patch.object(sys, "argv", testargs):
optbuild.main()