Merge pull request QMCPACK#6060 from jtkrogel/nx_style_guide1

Nexus: fix closure indentation to follow style guide

Author: prckent

nexus/nexus/__init__.py

@@ -263,7 +263,7 @@ def __call__(self,**kwargs):
                 "cif2cell":   {"min_ver": "x.x.x", "status": "optional"},
                 "pydot":      {"min_ver": "x.x.x", "status": "optional"},
                 "seekpath":   {"min_ver": "x.x.x", "status": "optional"},
-            }
+                }
 
         nxs_deps = {k:v for k, v in sorted(nxs_deps.items(), key=lambda x: pkg_sort.get(x[0], 1000))}
 

nexus/nexus/examples/generic/scripts/data_generator.py

@@ -40,7 +40,7 @@
         'y_max': y.max(),
         'matrix_mean': matrix.mean(),
         'matrix_std': matrix.std()
-    }
+        }
 
     # Save statistics
     with open('data/statistics.txt', 'w') as f:

nexus/nexus/examples/generic/scripts/data_processor.py

@@ -44,21 +44,21 @@
                 'std': np.std(x),
                 'min': np.min(x),
                 'max': np.max(x)
-            }
+                }
 
             y_stats = {
                 'mean': np.mean(y),
                 'std': np.std(y),
                 'min': np.min(y),
                 'max': np.max(y)
-            }
+                }
 
             matrix_stats = {
                 'mean': np.mean(matrix),
                 'std': np.std(matrix),
                 'min': np.min(matrix),
                 'max': np.max(matrix)
-            }
+                }
 
             # 2. Simple calculations
             correlation = np.corrcoef(x, y)[0, 1]

nexus/nexus/examples/qmcpack/rsqmc_misc/H2O/H2O.py

@@ -148,7 +148,7 @@
             blocks               = 1,
             timestep             = 1.0,
             usedrift             = False,
-           ),
+            ),
         dmc(
             minimumtargetwalkers = 128,
             reconfiguration      = 'no',
@@ -157,7 +157,7 @@
             steps                = 10,
             blocks               = 200,
             nonlocalmoves        = True,
-           )
+            )
         ],
     dependencies   = [(p2q,'orbitals'),(opt,'jastrow')],
     )

nexus/nexus/examples/qmcpack/rsqmc_misc/LiH/LiH.py

@@ -179,7 +179,7 @@
             blocks               = 1,
             timestep             = 1.0,
             usedrift             = False,
-           ),
+            ),
         dmc(
             minimumtargetwalkers = 128,
             reconfiguration      = 'no',
@@ -188,7 +188,7 @@
             steps                = 10,
             blocks               = 200,
             nonlocalmoves        = True,
-           )
+            )
         ],
     dependencies   = [(p2q,'orbitals'),(opt,'jastrow')],
     )

nexus/nexus/examples/qmcpack/rsqmc_misc/estimators/iron_ldaU_dmc.py

@@ -152,21 +152,21 @@
     dr         = (0.05, 0.05, 0.05),    # Grid spacing in Bohr (matching spin density)
     integrator = 'simpsons',            # Integration method
     samples    = 9,                     # Number of samples for integration
-)
+    )
 
 #===== Energy density =====
 from nexus.qmcpack_input import generate_energydensity
 edens = generate_energydensity(
     coord = 'cartesian',
     grid  = (100, 100, 100),
-)
+    )
 
 #===== Momentum distribution =====
 from nexus.qmcpack_input import momentumdistribution
 mom_dist = momentumdistribution(
     samples = 40,
     kmax    = 8.0,
-)
+    )
 
 #===== One body density matrix =====
 from nexus.qmcpack_input import onebodydensitymatrices, sposet
@@ -183,7 +183,7 @@
     evaluator     = 'matrix',
     samples       = 10,
     basis         = sposet(type='bspline', size=nbnd, spindataset=0), # Uses the spin up channel (0) KS-DFT orbitals as the DM basis
-)
+    )
 
 # In production runs containing estimators, large numbers (100+) of blocks are preferred for robust statistical analysis.
 # More steps per block than specified here are additionally preferred for computational efficiency due to the I/O cost of estimators.

nexus/nexus/examples/qmcpack/rsqmc_misc/excited/vmc.py

@@ -73,7 +73,7 @@
     verbosity    = 'high', #verbosity must be set to high
     pseudos      = ['C.BFD.upf'], 
     dependencies = (scf, 'charge_density'),
-)
+    )
 
 conv = generate_pw2qmcpack(
     identifier   = 'conv',

nexus/nexus/examples/qmcpack/rsqmc_misc/excited/vmc_opt_tiling.py

@@ -85,7 +85,7 @@
     verbosity    = 'high', #verbosity must be set to high
     pseudos      = ['C.BFD.upf'], 
     dependencies = (scf, 'charge_density'),
-)
+    )
 
 conv = generate_pw2qmcpack(
     identifier   = 'conv',

nexus/nexus/examples/quantum_espresso/02_diamond_self_consistent_U/diamond_lda_sc_u.py

@@ -55,7 +55,7 @@
         nogamma      = True,
         hubbard      = hubbard,
         dependencies = hubbard_result
-    )
+        )
     scf.show_input()
     sims.append(scf)
 
@@ -67,7 +67,7 @@
         job          = job(cores=16,app='hp.x'),
         path         = 'diamond/scf_step_{}'.format(step),
         dependencies = (sims[-1], 'other')
-    )
+        )
     sims.append(hp)
 
 run_project()

nexus/nexus/fileio.py

@@ -99,8 +99,8 @@ def readtokensf(self,s=None,*formats):
                 'number of tokens: {1}\n'
                 'number of formats provided: {2}'.format(
                     line,len(stokens),len(formats)
+                    )
                 )
-            )
         #end if
         tokens = []
         if all_same:
@@ -138,7 +138,7 @@ def seek(self,pos,whence=0,start=None,end=None):
                     self.error(
                         'relative positioning must be either 0 (begin), 1 (current), or 2 (end)\n'
                         'you provided: {0}'.format(whence)
-                    )
+                        )
                 #end if
             #end if
             if whence!=2:
@@ -822,7 +822,7 @@ def validity_checks(self):
             return [(
                 'xsf file must have animation, bands, structure, or data\n'
                 'the current file is missing all of these'
-            )]
+                )]
         #end if
     #end def validity_checks
 
@@ -1409,7 +1409,7 @@ def read_poscar_chgcar(host,text):
         error(
             'read_poscar_chgcar must be used in conjunction with PoscarFile or ChgcarFile objects only\n'
             'encountered object of type: {0}'.format(host.__class__.__name__)
-        )
+            )
     #end if
 
     # read lines and remove fortran comments
@@ -1442,8 +1442,8 @@ def read_poscar_chgcar(host,text):
             'file {0} must have at least {1} lines\n'
             'only {2} lines found'.format(
                 host.filepath, min_lines, nlines
+                )
             )
-        )
     #end if
     description = lines[0]
     dim = 3
@@ -1584,8 +1584,8 @@ def is_float(val):
                     'grid size: {1}\n'
                     'density size: {2}'.format(
                         grid, ng, density.size
+                        )
                     )
-                )
             #end if
             ndens = density.size//ng
             if ndens==1:
@@ -1607,7 +1607,7 @@ def is_float(val):
                     '  2) charge and collinear spin densities (2 densities)\n'
                     '  3) charge and non-collinear spin densities (4 densities)\n'
                     'number of densities found: {0}'.format(ndens)
-                )
+                    )
             #end if
         else:
             host.error('file {0} is incomplete (missing density)'.format(host.filepath))