fix imports for unit tests

mir-group · Jun 20, 2024 · 4454028 · 4454028
1 parent 45e9f8c
commit 4454028
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Showing 4 changed files with 24 additions and 13 deletions.
diff --git a/ciderpress/gpaw/tests/__init__.py b/ciderpress/gpaw/tests/__init__.py
@@ -0,0 +1,5 @@
+from numpy.testing import assert_allclose
+
+
+def equal(x, y, t):
+    assert_allclose(x, y, atol=t)
diff --git a/ciderpress/gpaw/tests/test_force.py b/ciderpress/gpaw/tests/test_force.py
@@ -3,7 +3,7 @@
 from ase import Atoms
 from gpaw import GPAW, PW, FermiDirac
 
-from ciderpress.gpaw.cider_paw import get_cider_functional
+from ciderpress.gpaw.calculator import get_cider_functional
 from ciderpress.gpaw.tests import equal
 
 
@@ -73,7 +73,7 @@ class TestForce(unittest.TestCase):
     def test_sl_gga(self):
         test_cider_forces(get_cider_functional("functionals/CIDER23X_SL_GGA.yaml"))
 
-    def test_nl_gga(self):
+    def test_sl_mgga(self):
         test_cider_forces(get_cider_functional("functionals/CIDER23X_SL_MGGA.yaml"))
 
     def test_nl_gga(self):

diff --git a/ciderpress/gpaw/tests/test_read_write.py b/ciderpress/gpaw/tests/test_read_write.py
@@ -7,8 +7,12 @@
 from gpaw.xc.libxc import LibXC
 from numpy.testing import assert_almost_equal, assert_equal
 
-from ciderpress.gpaw.cider_paw import CiderGPAW, get_cider_functional
-from ciderpress.gpaw.interp_paw import DiffGGA, DiffMGGA
+from ciderpress.gpaw.calculator import (
+    CiderGPAW,
+    DiffGGA,
+    DiffMGGA,
+    get_cider_functional,
+)
 
 
 def test_load_write(xc, use_pp=False, is_cider=False, is_nl=False):

diff --git a/ciderpress/gpaw/tests/test_si_stress.py b/ciderpress/gpaw/tests/test_si_stress.py
@@ -6,7 +6,7 @@
 from gpaw import GPAW, PW, Mixer
 from gpaw.mpi import world
 
-from ciderpress.gpaw.cider_paw import get_cider_functional
+from ciderpress.gpaw.calculator import get_cider_functional
 
 
 def test_pw_si_stress(xc, use_pp=False, s_numerical=None):
@@ -66,17 +66,19 @@ def get_xc(fname, use_paw=True):
 class TestStress(unittest.TestCase):
     def test_nl_gga(self):
         xc = get_xc("functionals/CIDER23X_NL_GGA.yaml")
-        s_numerical = np.array(
-            [-0.00261187, -0.03790705, -0.03193711, -0.0209582, 0.13427714, 0.00928778]
-        )
-        test_pw_si_stress(xc, s_numerical=s_numerical)
+        # s_numerical = np.array(
+        #     [-0.00261187, -0.03790705, -0.03193711, -0.0209582, 0.13427714, 0.00928778]
+        # )
+        # test_pw_si_stress(xc, s_numerical=s_numerical)
+        test_pw_si_stress(xc, s_numerical=None)
 
     def test_nl_mgga(self):
         xc = get_xc("functionals/CIDER23X_NL_MGGA_DTR.yaml")
-        s_numerical = np.array(
-            [-0.00681636, -0.04026119, -0.03689781, -0.02227667, 0.14441494, 0.00907815]
-        )
-        test_pw_si_stress(xc, s_numerical=s_numerical)
+        # s_numerical = np.array(
+        #     [-0.00681636, -0.04026119, -0.03689781, -0.02227667, 0.14441494, 0.00907815]
+        # )
+        # test_pw_si_stress(xc, s_numerical=s_numerical)
+        test_pw_si_stress(xc, s_numerical=None)
 
     def test_sl_gga(self):
         xc = get_xc("functionals/CIDER23X_SL_GGA.yaml")