Enable testing for resource estimates (#828)

* Guard imports and skip tests if pyscf / jax not found.

* Upgrade ci to run resource estimate tests.

* Remove commented code.

* Fix formatting.

* Fix requirements filename.

* Remove argument from workflow.

* Remove comments from ci.

* Fix ci and ignore init in coverage.

* Attempt to fix windows issue using shorter ints.

* Fix formatting and overflow.

* Add rootdir to check/pytest.

.github/workflows/ci.yml

@@ -71,6 +71,27 @@ jobs:
       - name: Pytest check
         run: check/pytest
         shell: bash
+  pytest_resource_estimates:
+    name: Pytest Resource Estimates
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [ubuntu-latest, macos-latest]
+        python-version: [ '3.10' ]
+        cirq-version: [ '~=1.0' ]
+      fail-fast: false
+    steps:
+      - uses: actions/checkout@v2
+      - uses: actions/setup-python@v2
+        with:
+          python-version: ${{ matrix.python-version }}
+      - name: Install requirements
+        run: |
+          pip install -r dev_tools/requirements/resource_estimates.env.txt
+          pip install cirq-core${{matrix.cirq-version}}
+      - name: Pytest check resources
+        run: check/pytest -m 'not slow' src/openfermion/resource_estimates
+        shell: bash
   coverage:
     name: Coverage check
     runs-on: ubuntu-latest

.gitignore

@@ -89,3 +89,5 @@ ENV/
 
 # no .dat files
 *.dat
+
+*tmp*

check/pytest

@@ -17,9 +17,11 @@
 cd "$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd )"
 cd "$(git rev-parse --show-toplevel)"
 
+rootdir=$(pwd)
+
 PYTEST_ARGS=()
 ACTUALLY_QUIET=""
-for arg in $@; do
+for arg in "$@"; do
     if [[ "${arg}" == "--actually-quiet" ]]; then
         ACTUALLY_QUIET=1
     else
@@ -28,10 +30,10 @@ for arg in $@; do
 done
 
 if [ -z "${ACTUALLY_QUIET}" ]; then
-    pytest "${PYTEST_ARGS[@]}"
+    pytest -c dev_tools/conf/pytest.ini --rootdir=$rootdir "${PYTEST_ARGS[@]}"
 else
     # Filter out lines like "...F....x...      [ 42%]", with coloring.
-    pytest -q --color=yes "${PYTEST_ARGS[@]}" |
+    pytest -c dev_tools/conf/pytest.ini --rootdir=$rootdir -q --color=yes "${PYTEST_ARGS[@]}" |
         grep -Pv '^(.\[0m)?[\.FEsx]+(.\[36m)?\s+\[\s*\d+%\](.\[0m)?$'
     exit "${PIPESTATUS[0]}"
 fi

dev_tools/conf/pytest.ini

@@ -0,0 +1,3 @@
+[pytest]
+markers =
+    slow: marks tests as slow (deselect with '-m "not slow"')

dev_tools/requirements/deps/resource_estimates.txt

@@ -0,0 +1,3 @@
+pyscf
+jax
+jaxlib

dev_tools/requirements/re-pip-compile.sh

@@ -11,3 +11,4 @@ pip-compile $@ --output-file=pylint.env.txt --resolver=backtracking deps/pylint.
 pip-compile $@ --output-file=pytest.env.txt --resolver=backtracking deps/pytest.txt    runtime.env.txt
 pip-compile $@ --output-file=mypy.env.txt   --resolver=backtracking deps/mypy.txt      runtime.env.txt
 pip-compile $@ --output-file=dev.env.txt    --resolver=backtracking deps/dev-tools.txt runtime.env.txt
+pip-compile $@ --output-file=dev.env.txt    --resolver=backtracking deps/resource_estimates.txt pytest.env.txt

dev_tools/requirements/resource_estimates.env.txt

@@ -0,0 +1,218 @@
+#
+# This file is autogenerated by pip-compile with Python 3.10
+# by the following command:
+#
+#    pip-compile --output-file=resource_estimates.env.txt deps/resource_estimates.txt pytest.env.txt
+#
+attrs==23.1.0
+    # via
+    #   -r pytest.env.txt
+    #   jsonschema
+certifi==2023.5.7
+    # via
+    #   -r pytest.env.txt
+    #   requests
+charset-normalizer==3.1.0
+    # via
+    #   -r pytest.env.txt
+    #   requests
+cirq-core==1.1.0
+    # via -r pytest.env.txt
+contourpy==1.0.7
+    # via
+    #   -r pytest.env.txt
+    #   matplotlib
+coverage[toml]==7.2.5
+    # via
+    #   -r pytest.env.txt
+    #   pytest-cov
+cycler==0.11.0
+    # via
+    #   -r pytest.env.txt
+    #   matplotlib
+deprecation==2.1.0
+    # via -r pytest.env.txt
+duet==0.2.8
+    # via
+    #   -r pytest.env.txt
+    #   cirq-core
+exceptiongroup==1.1.1
+    # via
+    #   -r pytest.env.txt
+    #   pytest
+execnet==1.9.0
+    # via
+    #   -r pytest.env.txt
+    #   pytest-xdist
+fastjsonschema==2.17.1
+    # via
+    #   -r pytest.env.txt
+    #   nbformat
+fonttools==4.39.4
+    # via
+    #   -r pytest.env.txt
+    #   matplotlib
+h5py==3.8.0
+    # via
+    #   -r pytest.env.txt
+    #   pyscf
+idna==3.4
+    # via
+    #   -r pytest.env.txt
+    #   requests
+iniconfig==2.0.0
+    # via
+    #   -r pytest.env.txt
+    #   pytest
+jax==0.4.14
+    # via -r deps/resource_estimates.txt
+jaxlib==0.4.14
+    # via -r deps/resource_estimates.txt
+jsonschema==4.17.3
+    # via
+    #   -r pytest.env.txt
+    #   nbformat
+jupyter-core==5.3.0
+    # via
+    #   -r pytest.env.txt
+    #   nbformat
+kiwisolver==1.4.4
+    # via
+    #   -r pytest.env.txt
+    #   matplotlib
+matplotlib==3.7.1
+    # via
+    #   -r pytest.env.txt
+    #   cirq-core
+ml-dtypes==0.2.0
+    # via
+    #   jax
+    #   jaxlib
+mpmath==1.3.0
+    # via
+    #   -r pytest.env.txt
+    #   sympy
+nbformat==5.8.0
+    # via -r pytest.env.txt
+networkx==2.8.8
+    # via
+    #   -r pytest.env.txt
+    #   cirq-core
+numpy==1.23.5
+    # via
+    #   -r pytest.env.txt
+    #   cirq-core
+    #   contourpy
+    #   h5py
+    #   jax
+    #   jaxlib
+    #   matplotlib
+    #   ml-dtypes
+    #   opt-einsum
+    #   pandas
+    #   pyscf
+    #   scipy
+opt-einsum==3.3.0
+    # via jax
+packaging==23.1
+    # via
+    #   -r pytest.env.txt
+    #   deprecation
+    #   matplotlib
+    #   pytest
+pandas==2.0.1
+    # via
+    #   -r pytest.env.txt
+    #   cirq-core
+pillow==9.5.0
+    # via
+    #   -r pytest.env.txt
+    #   matplotlib
+platformdirs==3.5.1
+    # via
+    #   -r pytest.env.txt
+    #   jupyter-core
+pluggy==1.0.0
+    # via
+    #   -r pytest.env.txt
+    #   pytest
+pubchempy==1.0.4
+    # via -r pytest.env.txt
+pyparsing==3.0.9
+    # via
+    #   -r pytest.env.txt
+    #   matplotlib
+pyrsistent==0.19.3
+    # via
+    #   -r pytest.env.txt
+    #   jsonschema
+pyscf==2.3.0
+    # via -r deps/resource_estimates.txt
+pytest==7.3.1
+    # via
+    #   -r pytest.env.txt
+    #   pytest-asyncio
+    #   pytest-cov
+    #   pytest-xdist
+pytest-asyncio==0.21.0
+    # via -r pytest.env.txt
+pytest-cov==4.0.0
+    # via -r pytest.env.txt
+pytest-xdist==3.3.1
+    # via -r pytest.env.txt
+python-dateutil==2.8.2
+    # via
+    #   -r pytest.env.txt
+    #   matplotlib
+    #   pandas
+pytz==2023.3
+    # via
+    #   -r pytest.env.txt
+    #   pandas
+requests==2.31.0
+    # via -r pytest.env.txt
+scipy==1.9.3
+    # via
+    #   -r pytest.env.txt
+    #   cirq-core
+    #   jax
+    #   jaxlib
+    #   pyscf
+six==1.16.0
+    # via
+    #   -r pytest.env.txt
+    #   python-dateutil
+sortedcontainers==2.4.0
+    # via
+    #   -r pytest.env.txt
+    #   cirq-core
+sympy==1.12
+    # via
+    #   -r pytest.env.txt
+    #   cirq-core
+tomli==2.0.1
+    # via
+    #   -r pytest.env.txt
+    #   coverage
+    #   pytest
+tqdm==4.65.0
+    # via
+    #   -r pytest.env.txt
+    #   cirq-core
+traitlets==5.9.0
+    # via
+    #   -r pytest.env.txt
+    #   jupyter-core
+    #   nbformat
+typing-extensions==4.6.0
+    # via
+    #   -r pytest.env.txt
+    #   cirq-core
+tzdata==2023.3
+    # via
+    #   -r pytest.env.txt
+    #   pandas
+urllib3==2.0.2
+    # via
+    #   -r pytest.env.txt
+    #   requests

src/openfermion/resource_estimates/__init__.py

@@ -1,4 +1,4 @@
-#coverage:ignore
+# coverage:ignore
 #   Licensed under the Apache License, Version 2.0 (the "License");
 #   you may not use this file except in compliance with the License.
 #   You may obtain a copy of the License at
@@ -10,10 +10,10 @@
 #   WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 #   See the License for the specific language governing permissions and
 #   limitations under the License.
-#coverage: ignore
-import pytest
 
 try:
+    import jax
     import pyscf
-except ImportError:
-    pytest.skip('Need pyscf for resource estimates', allow_module_level=True)
+    HAVE_DEPS_FOR_RESOURCE_ESTIMATES = True
+except ModuleNotFoundError:
+    HAVE_DEPS_FOR_RESOURCE_ESTIMATES = False

src/openfermion/resource_estimates/df/__init__.py

@@ -13,7 +13,10 @@
 #   See the License for the specific language governing permissions and
 #   limitations under the License.
 
-from .compute_lambda_df import compute_lambda
-from .compute_cost_df import compute_cost
-from .factorize_df import factorize
-from .generate_costing_table_df import generate_costing_table
+from openfermion.resource_estimates import HAVE_DEPS_FOR_RESOURCE_ESTIMATES
+
+if HAVE_DEPS_FOR_RESOURCE_ESTIMATES:
+    from .compute_cost_df import compute_cost
+    from .compute_lambda_df import compute_lambda
+    from .factorize_df import factorize
+    from .generate_costing_table_df import generate_costing_table

src/openfermion/resource_estimates/df/compute_cost_df_test.py

@@ -1,9 +1,16 @@
 #coverage:ignore
 """Test cases for costing_df.py
 """
-from openfermion.resource_estimates import df
+import pytest
 
+from openfermion.resource_estimates import HAVE_DEPS_FOR_RESOURCE_ESTIMATES
 
+if HAVE_DEPS_FOR_RESOURCE_ESTIMATES:
+    from openfermion.resource_estimates import df
+
+
+@pytest.mark.skipif(not HAVE_DEPS_FOR_RESOURCE_ESTIMATES,
+                    reason='pyscf and/or jax not installed.')
 def test_reiher_df():
     """ Reproduce Reiher et al orbital DF FT costs from paper """
     DE = 0.001
@@ -25,6 +32,8 @@ def test_reiher_df():
     assert output == (21753, 10073183463, 3725)
 
 
+@pytest.mark.skipif(not HAVE_DEPS_FOR_RESOURCE_ESTIMATES,
+                    reason='pyscf and/or jax not installed.')
 def test_li_df():
     """ Reproduce Li et al orbital DF FT costs from paper """
     DE = 0.001

src/openfermion/resource_estimates/df/compute_lambda_df_test.py

@@ -2,11 +2,18 @@
 """Test cases for compute_lambda_df.py
 """
 from os import path
+
 import numpy as np
-from openfermion.resource_estimates import df
-from openfermion.resource_estimates.molecule import load_casfile_to_pyscf
+import pytest
+
+from openfermion.resource_estimates import HAVE_DEPS_FOR_RESOURCE_ESTIMATES, df
+
+if HAVE_DEPS_FOR_RESOURCE_ESTIMATES:
+    from openfermion.resource_estimates.molecule import load_casfile_to_pyscf
 
 
+@pytest.mark.skipif(not HAVE_DEPS_FOR_RESOURCE_ESTIMATES,
+                    reason="pyscf and/or jax not installed.")
 def test_reiher_df_lambda():
     """ Reproduce Reiher et al orbital DF lambda from paper """