Fix dump_input order in Cell.build (pyscf#2385)

* Fix dump_input order in Cell.build * Restores the test
sunqm · Aug 27, 2024 · 44b2a20 · 44b2a20
1 parent 3ca5a34
commit 44b2a20
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Showing 2 changed files with 12 additions and 6 deletions.
diff --git a/pyscf/pbc/gto/cell.py b/pyscf/pbc/gto/cell.py
@@ -1331,7 +1331,8 @@ def build(self, dump_input=True, parse_arg=mole.ARGPARSE,
         if symmorphic is not None:
             self.symmorphic = symmorphic
 
-        mole.MoleBase.build(self, dump_input, parse_arg, *args, **kwargs)
+        _built = self._built
+        mole.MoleBase.build(self, False, parse_arg, *args, **kwargs)
 
         exp_min = np.array([self.bas_exp(ib).min() for ib in range(self.nbas)])
         if self.exp_to_discard is None:
@@ -1448,7 +1449,8 @@ def build(self, dump_input=True, parse_arg=mole.ARGPARSE,
             _check_mesh_symm = not self._mesh_from_build
             self.build_lattice_symmetry(check_mesh_symmetry=_check_mesh_symm)
 
-        if dump_input:
+        if dump_input and not _built and self.verbose > logger.NOTE:
+            self.dump_input()
             logger.info(self, 'lattice vectors  a1 [%.9f, %.9f, %.9f]', *_a[0])
             logger.info(self, '                 a2 [%.9f, %.9f, %.9f]', *_a[1])
             logger.info(self, '                 a3 [%.9f, %.9f, %.9f]', *_a[2])

diff --git a/pyscf/pbc/gto/test/test_cell.py b/pyscf/pbc/gto/test/test_cell.py
@@ -177,7 +177,8 @@ def test_ewald_2d_inf_vacuum(self):
         cell.atom = 'He 0 0 0; He 0 1 1'
         cell.unit = 'B'
         cell.mesh = [9,9,60]
-        cell.verbose = 0
+        cell.verbose = 5
+        cell.output = '/dev/null'
         cell.dimension = 2
         cell.low_dim_ft_type = 'inf_vacuum'
         cell.rcut = 3.6
@@ -191,7 +192,8 @@ def test_ewald_1d_inf_vacuum(self):
         cell.atom = 'He 0 0 0; He 0 1 1'
         cell.unit = 'B'
         cell.mesh = [9,60,60]
-        cell.verbose = 0
+        cell.verbose = 5
+        cell.output = '/dev/null'
         cell.dimension = 1
         cell.low_dim_ft_type = 'inf_vacuum'
         cell.rcut = 3.6
@@ -204,7 +206,8 @@ def test_ewald_0d_inf_vacuum(self):
         cell.atom = 'He 0 0 0; He 0 1 1'
         cell.unit = 'B'
         cell.mesh = [60] * 3
-        cell.verbose = 0
+        cell.verbose = 5
+        cell.output = '/dev/null'
         cell.dimension = 0
         cell.low_dim_ft_type = 'inf_vacuum'
         cell.build()
@@ -217,7 +220,8 @@ def test_ewald_2d(self):
         cell.atom = 'He 0 0 0; He 0 1 1'
         cell.unit = 'B'
         cell.mesh = [9,9,60]
-        cell.verbose = 0
+        cell.verbose = 5
+        cell.output = '/dev/null'
         cell.dimension = 2
         cell.rcut = 3.6
         cell.build()