[pre-commit.ci] auto fixes from pre-commit.com hooks

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theochem · Apr 19, 2024 · 2388993 · 2388993
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Showing 4 changed files with 104 additions and 42 deletions.
diff --git a/gbasis/wrappers.py b/gbasis/wrappers.py
@@ -4,27 +4,88 @@
 
 
 CONVENTIONS_LIBCINT = {
- (5, 'p'): ['s5','s4', 's3', 's2', 's1', 'c0', 'c1', 'c2', 'c3', 'c4','c5'],
- (4, 'p'): ['s4','s3', 's2', 's1', 'c0', 'c1', 'c2', 'c3', 'c4'],
- (3, 'p'): ['s3', 's2', 's1', 'c0', 'c1', 'c2', 'c3'],
- (2, 'p'): ['s2', 's1', 'c0', 'c1', 'c2'],
- (0, 'c'): ['1'],
- (1, 'c'): ['x', 'y', 'z'],
- (2, 'c'): ['xx', 'xy', 'xz', 'yy', 'yz', 'zz'],
- (3, 'c'): ['xxx', 'xxy', 'xxz', 'xyy', 'xyz', 'xzz', 'yyy', 'yyz', 'yzz', 'zzz'],
- (4, 'c'): ['xxxx', 'xxxy', 'xxxz', 'xxyy', 'xxyz', 'xxzz', 'xyyy', 'xyyz', 'xyzz',
- 'xzzz', 'yyyy', 'yyyz', 'yyzz', 'yzzz', 'zzzz'],
- (5, 'c'): ['xxxxx', 'xxxxy', 'xxxxz', 'xxxyy', 'xxxyz', 'xxxzz', 'xxyyy', 'xxyyz', 'xxyzz',
- 'xxzzz', 'xyyyy', 'xyyyz', 'xyyzz', 'xyzzz', 'xzzzz', 'yyyyy', 'yyyyz', 'yyyzz',
- 'yyzzz', 'yzzzz', 'zzzzz'],
- (6, 'c'): ['xxxxxx', 'xxxxxy', 'xxxxxz', 'xxxxyy', 'xxxxyz', 'xxxxzz', 'xxxyyy',
- 'xxxyyz', 'xxxyzz', 'xxxzzz', 'xxyyyy', 'xxyyyz', 'xxyyzz', 'xxyzzz',
- 'xxzzzz', 'xyyyyy', 'xyyyyz', 'xyyyzz', 'xyyzzz', 'xyzzzz', 'xzzzzz',
- 'yyyyyy', 'yyyyyz', 'yyyyzz', 'yyyzzz', 'yyzzzz', 'yzzzzz', 'zzzzzz'],
+ (5, "p"): ["s5", "s4", "s3", "s2", "s1", "c0", "c1", "c2", "c3", "c4", "c5"],
+ (4, "p"): ["s4", "s3", "s2", "s1", "c0", "c1", "c2", "c3", "c4"],
+ (3, "p"): ["s3", "s2", "s1", "c0", "c1", "c2", "c3"],
+ (2, "p"): ["s2", "s1", "c0", "c1", "c2"],
+ (0, "c"): ["1"],
+ (1, "c"): ["x", "y", "z"],
+ (2, "c"): ["xx", "xy", "xz", "yy", "yz", "zz"],
+ (3, "c"): ["xxx", "xxy", "xxz", "xyy", "xyz", "xzz", "yyy", "yyz", "yzz", "zzz"],
+ (4, "c"): [
+ "xxxx",
+ "xxxy",
+ "xxxz",
+ "xxyy",
+ "xxyz",
+ "xxzz",
+ "xyyy",
+ "xyyz",
+ "xyzz",
+ "xzzz",
+ "yyyy",
+ "yyyz",
+ "yyzz",
+ "yzzz",
+ "zzzz",
+ ],
+ (5, "c"): [
+ "xxxxx",
+ "xxxxy",
+ "xxxxz",
+ "xxxyy",
+ "xxxyz",
+ "xxxzz",
+ "xxyyy",
+ "xxyyz",
+ "xxyzz",
+ "xxzzz",
+ "xyyyy",
+ "xyyyz",
+ "xyyzz",
+ "xyzzz",
+ "xzzzz",
+ "yyyyy",
+ "yyyyz",
+ "yyyzz",
+ "yyzzz",
+ "yzzzz",
+ "zzzzz",
+ ],
+ (6, "c"): [
+ "xxxxxx",
+ "xxxxxy",
+ "xxxxxz",
+ "xxxxyy",
+ "xxxxyz",
+ "xxxxzz",
+ "xxxyyy",
+ "xxxyyz",
+ "xxxyzz",
+ "xxxzzz",
+ "xxyyyy",
+ "xxyyyz",
+ "xxyyzz",
+ "xxyzzz",
+ "xxzzzz",
+ "xyyyyy",
+ "xyyyyz",
+ "xyyyzz",
+ "xyyzzz",
+ "xyzzzz",
+ "xzzzzz",
+ "yyyyyy",
+ "yyyyyz",
+ "yyyyzz",
+ "yyyzzz",
+ "yyzzzz",
+ "yzzzzz",
+ "zzzzzz",
+ ],
 }
 
-def from_iodata(mol, tol=1e-20, overlap=False):
 
+def from_iodata(mol, tol=1e-20, overlap=False):
  """Return basis set stored within the `IOData` instance in `iodata`.
 
  Parameters
@@ -154,10 +215,10 @@ def permutation_libcint(self):
 
  angmom = self.angmom
  if self.coord_type == "cartesian":
- coord_type = 'c'
+ coord_type = "c"
  iodata_shell_convention = cart_conventions[angmom]
- elif self.coord_type == 'spherical':
- coord_type = 'p'
+ elif self.coord_type == "spherical":
+ coord_type = "p"
  iodata_shell_convention = sph_conventions[angmom]
 
  # Get libcint convention
@@ -167,7 +228,6 @@ def permutation_libcint(self):
 
  return permutation
 
-
  if molbasis.primitive_normalization != "L2": # pragma: no cover
  raise ValueError(
  "Only L2 normalization scheme is supported in `gbasis`. Given `IOData` instance uses "

diff --git a/tests/h2o_hf_ccpv5z_cart.fchk b/tests/h2o_hf_ccpv5z_cart.fchk
@@ -1,14 +1,14 @@
-0015_H2O/0015_q000_m01_k00_opt_hf_ccpv5z opt-stable 
-SP RHF CC-pV5Z 
+0015_H2O/0015_q000_m01_k00_opt_hf_ccpv5z opt-stable
+SP RHF CC-pV5Z
 Number of atoms I 3
 Info1-9 I N= 9
  12 12 0 0 0 110
  1 1 2
 Full Title C N= 5
-0015_H2O/0015_q000_m01_k00_opt_hf_ccpv5z opt-stable 
+0015_H2O/0015_q000_m01_k00_opt_hf_ccpv5z opt-stable
 Route C N= 10
-#p hf/cc-pv5z 6d/10f scf=tight scf=(maxcycle=900,xqc,fermi) 
-integral=grid=ultrafine symmetry=None density=current 
+#p hf/cc-pv5z 6d/10f scf=tight scf=(maxcycle=900,xqc,fermi)
+integral=grid=ultrafine symmetry=None density=current
 Charge I 0
 Multiplicity I 1
 Number of electrons I 10
@@ -30,7 +30,7 @@ Int Atom Types I N= 3
  0 0 0
 Force Field I 0
 Atom Types C N= 3
- 
+
 MM charges R N= 3
  0.00000000E+00 0.00000000E+00 0.00000000E+00
 Integer atomic weights I N= 3
@@ -21541,7 +21541,7 @@ Int Atom Modified Types I N= 3
  0 0 0
 Force Field I 0
 Atom Modified Types C N= 3
- 
+
 Link Atoms I N= 3
  0 0 0
 Atom Modified MM Charges R N= 3
@@ -22418,4 +22418,4 @@ ClPar Real Params R N= 3200
  0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
  0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 Gaussian Version C N= 2
-ES64L-G16RevC.01 
+ES64L-G16RevC.01
diff --git a/tests/h2o_hf_ccpv5z_sph.fchk b/tests/h2o_hf_ccpv5z_sph.fchk
@@ -1,15 +1,15 @@
-0015_H2O/0015_q000_m01_k00_opt_hf_ccpv5z opt-stable 
-Force RHF CC-pV5Z 
+0015_H2O/0015_q000_m01_k00_opt_hf_ccpv5z opt-stable
+Force RHF CC-pV5Z
 Number of atoms I 3
 Info1-9 I N= 9
  13 9 0 0 0 100
  5 1 2
 Full Title C N= 5
-0015_H2O/0015_q000_m01_k00_opt_hf_ccpv5z opt-stable 
+0015_H2O/0015_q000_m01_k00_opt_hf_ccpv5z opt-stable
 Route C N= 15
 #p hf/cc-pv5z 5d/7f force guess=read geom=check scf=(maxcycl
 e=900,verytightlineq,xqc) integral=grid=ultrafine symmetry=N
-one density=current pop=(cm5,hlygat,mbs,npa) output=wfx 
+one density=current pop=(cm5,hlygat,mbs,npa) output=wfx
 Charge I 0
 Multiplicity I 1
 Number of electrons I 10
@@ -31,7 +31,7 @@ Int Atom Types I N= 3
  0 0 0
 Force Field I 0
 Atom Types C N= 3
- 
+
 MM charges R N= 3
  0.00000000E+00 0.00000000E+00 0.00000000E+00
 Integer atomic weights I N= 3
@@ -20512,7 +20512,7 @@ Int Atom Modified Types I N= 3
  0 0 0
 Force Field I 0
 Atom Modified Types C N= 3
- 
+
 Link Atoms I N= 3
  0 0 0
 Atom Modified MM Charges R N= 3
@@ -21389,4 +21389,4 @@ ClPar Real Params R N= 3200
  0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
  0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
 Gaussian Version C N= 2
-ES64L-G16RevC.01 
+ES64L-G16RevC.01
diff --git a/tests/test_libcint.py b/tests/test_libcint.py
@@ -159,23 +159,25 @@ def test_integral(basis, atsyms, atcoords, coord_type, integral):
  npt.assert_allclose(lc_int, py_int, atol=atol, rtol=rtol)
 
 
-
 TEST_SYSTEMS_IODATA = [
  pytest.param("h2o_hf_ccpv5z_cart.fchk", ["O", "H", "H"], "Cartesian", id="h2o_cart"),
  pytest.param("h2o_hf_ccpv5z_sph.fchk", ["O", "H", "H"], "Spherical", id="h2o_sph"),
- ]
+]
 
 TEST_INTEGRALS_IODATA = [
  pytest.param("overlap", id="Overlap"),
  pytest.param("kinetic_energy", id="KineticEnergy"),
  pytest.param("nuclear_attraction", id="NuclearAttraction"),
  pytest.param("momentum", id="Momentum"),
  pytest.param("angular_momentum", id="AngularMomentum"),
- pytest.param("electron_repulsion", marks=pytest.mark.skip(reason='TOO SLOW'), id="ElectronRepulsion"),
+ pytest.param(
+ "electron_repulsion", marks=pytest.mark.skip(reason="TOO SLOW"), id="ElectronRepulsion"
+ ),
  pytest.param("point_charge", id="PointCharge"),
  pytest.param("moment", id="Moment"),
 ]
 
+
 @pytest.mark.parametrize("fname, elements, coord_type", TEST_SYSTEMS_IODATA)
 @pytest.mark.parametrize("integral", TEST_INTEGRALS_IODATA)
 def test_integral_iodata(fname, elements, coord_type, integral):
@@ -184,8 +186,8 @@ def test_integral_iodata(fname, elements, coord_type, integral):
 
  atol, rtol = 1e-4, 1e-4
 
- mol=load_one(find_datafile(fname))
- py_basis=from_iodata(mol)
+ mol = load_one(find_datafile(fname))
+ py_basis = from_iodata(mol)
 
  lc_basis = CBasis(py_basis, elements, mol.atcoords, coord_type=coord_type)