diff --git a/pyproject.toml b/pyproject.toml index ccc512db4..43473b3a9 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -41,7 +41,7 @@ dependencies = [ ] [tool.setuptools.packages.find] -exclude = ["tutorials", "tests"] +where = ["src"] [tool.setuptools.package-data] "autoplex.fitting.common" = ["*.json"] @@ -173,7 +173,7 @@ source = [ ] [tool.coverage.run] -include = ["autoplex/*"] +include = ["src/"] [tool.mypy] ignore_missing_imports = true diff --git a/autoplex/__init__.py b/src/autoplex/__init__.py similarity index 100% rename from autoplex/__init__.py rename to src/autoplex/__init__.py diff --git a/autoplex/auto/__init__.py b/src/autoplex/auto/__init__.py similarity index 100% rename from autoplex/auto/__init__.py rename to src/autoplex/auto/__init__.py diff --git a/autoplex/auto/phonons/__init__.py b/src/autoplex/auto/phonons/__init__.py similarity index 100% rename from autoplex/auto/phonons/__init__.py rename to src/autoplex/auto/phonons/__init__.py diff --git a/autoplex/auto/phonons/flows.py b/src/autoplex/auto/phonons/flows.py similarity index 100% rename from autoplex/auto/phonons/flows.py rename to src/autoplex/auto/phonons/flows.py diff --git a/autoplex/auto/phonons/jobs.py b/src/autoplex/auto/phonons/jobs.py similarity index 100% rename from autoplex/auto/phonons/jobs.py rename to src/autoplex/auto/phonons/jobs.py diff --git a/autoplex/auto/rss/__init__.py b/src/autoplex/auto/rss/__init__.py similarity index 100% rename from autoplex/auto/rss/__init__.py rename to src/autoplex/auto/rss/__init__.py diff --git a/autoplex/auto/rss/flows.py b/src/autoplex/auto/rss/flows.py similarity index 100% rename from autoplex/auto/rss/flows.py rename to src/autoplex/auto/rss/flows.py diff --git a/autoplex/auto/rss/jobs.py b/src/autoplex/auto/rss/jobs.py similarity index 100% rename from autoplex/auto/rss/jobs.py rename to src/autoplex/auto/rss/jobs.py diff --git a/autoplex/auto/rss/rss_default_configuration.yaml b/src/autoplex/auto/rss/rss_default_configuration.yaml similarity index 100% rename from autoplex/auto/rss/rss_default_configuration.yaml rename to src/autoplex/auto/rss/rss_default_configuration.yaml diff --git a/autoplex/benchmark/__init__.py b/src/autoplex/benchmark/__init__.py similarity index 100% rename from autoplex/benchmark/__init__.py rename to src/autoplex/benchmark/__init__.py diff --git a/autoplex/benchmark/phonons/__init__.py b/src/autoplex/benchmark/phonons/__init__.py similarity index 100% rename from autoplex/benchmark/phonons/__init__.py rename to src/autoplex/benchmark/phonons/__init__.py diff --git a/autoplex/benchmark/phonons/flows.py b/src/autoplex/benchmark/phonons/flows.py similarity index 100% rename from autoplex/benchmark/phonons/flows.py rename to src/autoplex/benchmark/phonons/flows.py diff --git a/autoplex/benchmark/phonons/jobs.py b/src/autoplex/benchmark/phonons/jobs.py similarity index 100% rename from autoplex/benchmark/phonons/jobs.py rename to src/autoplex/benchmark/phonons/jobs.py diff --git a/autoplex/benchmark/phonons/utils.py b/src/autoplex/benchmark/phonons/utils.py similarity index 100% rename from autoplex/benchmark/phonons/utils.py rename to src/autoplex/benchmark/phonons/utils.py diff --git a/autoplex/benchmark/rss/__init__.py b/src/autoplex/benchmark/rss/__init__.py similarity index 100% rename from autoplex/benchmark/rss/__init__.py rename to src/autoplex/benchmark/rss/__init__.py diff --git a/autoplex/data/__init__.py b/src/autoplex/data/__init__.py similarity index 100% rename from autoplex/data/__init__.py rename to src/autoplex/data/__init__.py diff --git a/autoplex/data/common/__init__.py b/src/autoplex/data/common/__init__.py similarity index 100% rename from autoplex/data/common/__init__.py rename to src/autoplex/data/common/__init__.py diff --git a/autoplex/data/common/flows.py b/src/autoplex/data/common/flows.py similarity index 100% rename from autoplex/data/common/flows.py rename to src/autoplex/data/common/flows.py diff --git a/autoplex/data/common/jobs.py b/src/autoplex/data/common/jobs.py similarity index 100% rename from autoplex/data/common/jobs.py rename to src/autoplex/data/common/jobs.py diff --git a/autoplex/data/common/utils.py b/src/autoplex/data/common/utils.py similarity index 100% rename from autoplex/data/common/utils.py rename to src/autoplex/data/common/utils.py diff --git a/autoplex/data/phonons/__init__.py b/src/autoplex/data/phonons/__init__.py similarity index 100% rename from autoplex/data/phonons/__init__.py rename to src/autoplex/data/phonons/__init__.py diff --git a/autoplex/data/phonons/flows.py b/src/autoplex/data/phonons/flows.py similarity index 100% rename from autoplex/data/phonons/flows.py rename to src/autoplex/data/phonons/flows.py diff --git a/autoplex/data/phonons/jobs.py b/src/autoplex/data/phonons/jobs.py similarity index 100% rename from autoplex/data/phonons/jobs.py rename to src/autoplex/data/phonons/jobs.py diff --git a/autoplex/data/phonons/utils.py b/src/autoplex/data/phonons/utils.py similarity index 100% rename from autoplex/data/phonons/utils.py rename to src/autoplex/data/phonons/utils.py diff --git a/autoplex/data/rss/__init__.py b/src/autoplex/data/rss/__init__.py similarity index 100% rename from autoplex/data/rss/__init__.py rename to src/autoplex/data/rss/__init__.py diff --git a/autoplex/data/rss/flows.py b/src/autoplex/data/rss/flows.py similarity index 100% rename from autoplex/data/rss/flows.py rename to src/autoplex/data/rss/flows.py diff --git a/autoplex/data/rss/jobs.py b/src/autoplex/data/rss/jobs.py similarity index 100% rename from autoplex/data/rss/jobs.py rename to src/autoplex/data/rss/jobs.py diff --git a/autoplex/data/rss/utils.py b/src/autoplex/data/rss/utils.py similarity index 100% rename from autoplex/data/rss/utils.py rename to src/autoplex/data/rss/utils.py diff --git a/autoplex/fitting/__init__.py b/src/autoplex/fitting/__init__.py similarity index 100% rename from autoplex/fitting/__init__.py rename to src/autoplex/fitting/__init__.py diff --git a/autoplex/fitting/common/__init__.py b/src/autoplex/fitting/common/__init__.py similarity index 100% rename from autoplex/fitting/common/__init__.py rename to src/autoplex/fitting/common/__init__.py diff --git a/autoplex/fitting/common/flows.py b/src/autoplex/fitting/common/flows.py similarity index 100% rename from autoplex/fitting/common/flows.py rename to src/autoplex/fitting/common/flows.py diff --git a/autoplex/fitting/common/jobs.py b/src/autoplex/fitting/common/jobs.py similarity index 100% rename from autoplex/fitting/common/jobs.py rename to src/autoplex/fitting/common/jobs.py diff --git a/autoplex/fitting/common/mlip-phonon-defaults.json b/src/autoplex/fitting/common/mlip-phonon-defaults.json similarity index 100% rename from autoplex/fitting/common/mlip-phonon-defaults.json rename to src/autoplex/fitting/common/mlip-phonon-defaults.json diff --git a/autoplex/fitting/common/mlip-rss-defaults.json b/src/autoplex/fitting/common/mlip-rss-defaults.json similarity index 100% rename from autoplex/fitting/common/mlip-rss-defaults.json rename to src/autoplex/fitting/common/mlip-rss-defaults.json diff --git a/autoplex/fitting/common/regularization.py b/src/autoplex/fitting/common/regularization.py similarity index 100% rename from autoplex/fitting/common/regularization.py rename to src/autoplex/fitting/common/regularization.py diff --git a/autoplex/fitting/common/utils.py b/src/autoplex/fitting/common/utils.py similarity index 100% rename from autoplex/fitting/common/utils.py rename to src/autoplex/fitting/common/utils.py diff --git a/autoplex/fitting/phonons/__init__.py b/src/autoplex/fitting/phonons/__init__.py similarity index 100% rename from autoplex/fitting/phonons/__init__.py rename to src/autoplex/fitting/phonons/__init__.py diff --git a/autoplex/fitting/phonons/flows.py b/src/autoplex/fitting/phonons/flows.py similarity index 100% rename from autoplex/fitting/phonons/flows.py rename to src/autoplex/fitting/phonons/flows.py diff --git a/autoplex/fitting/phonons/jobs.py b/src/autoplex/fitting/phonons/jobs.py similarity index 100% rename from autoplex/fitting/phonons/jobs.py rename to src/autoplex/fitting/phonons/jobs.py diff --git a/autoplex/fitting/rss/README.md b/src/autoplex/fitting/rss/README.md similarity index 100% rename from autoplex/fitting/rss/README.md rename to src/autoplex/fitting/rss/README.md diff --git a/autoplex/fitting/rss/__init__.py b/src/autoplex/fitting/rss/__init__.py similarity index 100% rename from autoplex/fitting/rss/__init__.py rename to src/autoplex/fitting/rss/__init__.py diff --git a/autoplex/fitting/rss/flows.py b/src/autoplex/fitting/rss/flows.py similarity index 100% rename from autoplex/fitting/rss/flows.py rename to src/autoplex/fitting/rss/flows.py diff --git a/autoplex/fitting/rss/jobs.py b/src/autoplex/fitting/rss/jobs.py similarity index 100% rename from autoplex/fitting/rss/jobs.py rename to src/autoplex/fitting/rss/jobs.py diff --git a/tests/test_data/.pytest-split-durations b/tests/test_data/.pytest-split-durations index 687b6129f..f4aebc3c1 100644 --- a/tests/test_data/.pytest-split-durations +++ b/tests/test_data/.pytest-split-durations @@ -1,103 +1,105 @@ { - "tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_to_dataset_workflow": 79.08017872825596, - "tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_add_phonon_false": 0.025210167648007886, - "tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_add_random_false": 0.023454431040044254, - "tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_with_dft_reference": 59.22983350474398, - "tests/auto/test_auto_flows.py::TestCompleteDFTvsMLBenchmarkWorkflow::test_add_data_workflow_with_same_mpid": 0.028670424936041855, - 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