Merge d26716b into 8b03f3c

.github/workflows/ci.yaml

@@ -131,7 +131,6 @@ jobs:
         run: |
           conda info
           conda list
-          pip install pyscf
           # python -c "import psi4"
           python setup.py test -a '--cov=adcc'
           python setup.py cpptest -v

MANIFEST.in

@@ -4,3 +4,4 @@ exclude adcc/conftest.py
 global-include libadcc/**/*.hh libadcc/**/*.cc
 include LICENSE
 include README.md
+include adcc/test_smoke.py

adcc/test_smoke.py

@@ -0,0 +1,105 @@
+#!/usr/bin/env python3
+## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
+## ---------------------------------------------------------------------
+##
+## Copyright (C) 2022 by the adcc authors
+##
+## This file is part of adcc.
+##
+## adcc is free software: you can redistribute it and/or modify
+## it under the terms of the GNU General Public License as published
+## by the Free Software Foundation, either version 3 of the License, or
+## (at your option) any later version.
+##
+## adcc is distributed in the hope that it will be useful,
+## but WITHOUT ANY WARRANTY; without even the implied warranty of
+## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+## GNU General Public License for more details.
+##
+## You should have received a copy of the GNU General Public License
+## along with adcc. If not, see <http://www.gnu.org/licenses/>.
+##
+## ---------------------------------------------------------------------
+import unittest
+import numpy as np
+import pytest
+from numpy.testing import assert_allclose
+
+import adcc
+from .misc import expand_test_templates
+
+methods = ["adc0", "adc1", "adc2", "adc2x", "adc3"]
+methods.extend([f"cvs-{m}" for m in methods])
+
+_singlets = {
+    "adc0": [0.99048446, 1.04450741, 1.15356339],
+    "adc1": [0.48343609, 0.57420044, 0.60213699],
+    "adc2": [0.47051314, 0.57255495, 0.59367339],
+    "adc2x": [0.44511182, 0.55139508, 0.57146893],
+    "adc3": [0.45197068, 0.55572706, 0.57861241],
+    "cvs-adc0": [20.83623681, 20.99931574],
+    "cvs-adc1": [20.10577515, 20.16512502],
+    "cvs-adc2": [20.0045422,  20.08771799],
+    "cvs-adc2x": [19.90528006, 19.9990468],
+    "cvs-adc3": [19.93138526, 20.02055267],
+}
+
+_triplets = {
+    "adc0": [0.99048446, 1.04450741, 1.15356339],
+    "adc1": [0.40544164, 0.48351268, 0.52489129],
+    "adc2": [0.40288477, 0.4913253,  0.52854722],
+    "adc2x": [0.38557787, 0.48177562, 0.51336301],
+    "adc3": [0.3924605,  0.4877098,  0.51755258],
+    "cvs-adc0": [20.83623681, 20.99931574],
+    "cvs-adc1": [20.04302084, 20.12099631],
+    "cvs-adc2": [19.95732865, 20.05239094],
+    "cvs-adc2x": [19.86572075, 19.97241019],
+    "cvs-adc3": [19.89172578, 19.99386631],
+}
+
+
+def _residual_norms(state):
+    residuals = [
+        state.matrix @ v - e * v
+        for e, v in zip(state.excitation_energy, state.excitation_vector)
+    ]
+    return np.array([r @ r for r in residuals])
+
+
+@pytest.mark.skipif("pyscf" not in adcc.backends.available(),
+                    reason="PySCF not found.")
+@expand_test_templates(methods)
+class TestSmoke(unittest.TestCase):
+    conv_tol = 1e-7
+
+    def _run_scf_h2o_sto3g(self):
+        # NOTE: cached_backend_hf not used because adcc.testdata
+        # is not included in installation
+        scfres = adcc.backends.run_hf(
+            "pyscf", xyz="""
+            O 0 0 0
+            H 0 0 1.795239827225189
+            H 1.693194615993441 0 -0.599043184453037""",
+            basis="sto-3g", conv_tol=self.conv_tol / 100,
+            conv_tol_grad=self.conv_tol / 10
+        )
+        return scfres
+
+    def template_test_h2o_sto3g(self, method):
+        scfres = self._run_scf_h2o_sto3g()
+        if "cvs" in method:
+            refstate = adcc.ReferenceState(scfres, core_orbitals=1)
+            n_states = 2
+        else:
+            refstate = adcc.ReferenceState(scfres)
+            n_states = 3
+        state_singlets = adcc.run_adc(refstate, method=method,
+                                      n_singlets=n_states, conv_tol=self.conv_tol)
+        assert np.all(_residual_norms(state_singlets) < self.conv_tol)
+        state_triplets = adcc.run_adc(refstate, method=method,
+                                      n_triplets=n_states, conv_tol=self.conv_tol)
+        assert np.all(_residual_norms(state_triplets) < self.conv_tol)
+        assert_allclose(state_singlets.excitation_energy,
+                        _singlets[method], atol=self.conv_tol * 10)
+        assert_allclose(state_triplets.excitation_energy,
+                        _triplets[method], atol=self.conv_tol * 10)

conda/environment_dev_linux.yml

@@ -21,3 +21,5 @@ dependencies:
   - pytest-cov
   - pyyaml
   - lcov
+  - pip:
+    - pyscf

remove_test_files.sh

@@ -0,0 +1,5 @@
+#!/bin/sh -e
+
+find adcc -type f -not -name "test_smoke.py" -a -name "*test*.py" -exec rm {} \;
+rm -rf adcc/testdata
+

setup.py

@@ -470,6 +470,7 @@ def adccsetup(*args, **kwargs):
         kwargs.pop("install_requires")
         kwargs.pop("setup_requires")
         kwargs.pop("tests_require")
+        kwargs.pop("extras_require")
     try:
         setup(*args, **kwargs)
     except Exception as e: