Merge pull request #1642 from jtkrogel/nx_alat

Nexus: update outdated cubic specifier to alat for QE
QMCPACK · Jun 17, 2019 · ebbfe8a · ebbfe8a
2 parents 4e87991 + 5db6215
commit ebbfe8a
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Showing 17 changed files with 18 additions and 18 deletions.
diff --git a/nexus/lib/pwscf_input.py b/nexus/lib/pwscf_input.py
@@ -1527,7 +1527,7 @@ def incorporate_system(self,system,elem_order=None):
         if not 'cell_parameters' in self:
             self.cell_parameters = self.element_types['cell_parameters']()
         #end if
-        self.cell_parameters.specifier = 'cubic'
+        self.cell_parameters.specifier = 'alat'
         self.cell_parameters.vectors   = s.axes.copy()
 
         self.k_points.clear()
@@ -1627,7 +1627,7 @@ def incorporate_system_old(self,system,spin_polarized=None):
         if not 'cell_parameters' in self:
             self.cell_parameters = self.element_types['cell_parameters']()
         #end if
-        self.cell_parameters.specifier = 'cubic'
+        self.cell_parameters.specifier = 'alat'
         self.cell_parameters.vectors   = s.axes.copy()
 
         self.k_points.clear()

diff --git a/nexus/tests/pwscf_input/sample_inputs/VO2_M1_afm.in b/nexus/tests/pwscf_input/sample_inputs/VO2_M1_afm.in
@@ -59,7 +59,7 @@ ATOMIC_POSITIONS alat
 K_POINTS automatic
    6 6 6  0 0 0 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
         10.86970472       0.00000000       0.00000000 
         -0.00000000       8.57519925       0.00000000 
         -5.48695844       0.00000000       8.56456075 

diff --git a/nexus/tests/reference/user_examples/qmcpack/H2O/runs/scf.in b/nexus/tests/reference/user_examples/qmcpack/H2O/runs/scf.in
@@ -46,7 +46,7 @@ ATOMIC_POSITIONS alat
 K_POINTS automatic
    1 1 1  0 0 0 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
          8.11160178       0.00000000       0.00000000 
          0.00000000       8.11160178       0.00000000 
          0.00000000       0.00000000       8.11160178 

diff --git a/nexus/tests/reference/user_examples/qmcpack/LiH/runs/nscf.in b/nexus/tests/reference/user_examples/qmcpack/LiH/runs/nscf.in
@@ -45,7 +45,7 @@ ATOMIC_POSITIONS alat
 K_POINTS automatic
    1 1 1  0 0 0 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
          3.55000000       3.55000000       0.00000000 
         -0.00000000       3.55000000       3.55000000 
          3.55000000       0.00000000       3.55000000 

diff --git a/nexus/tests/reference/user_examples/qmcpack/LiH/runs/scf.in b/nexus/tests/reference/user_examples/qmcpack/LiH/runs/scf.in
@@ -45,7 +45,7 @@ ATOMIC_POSITIONS alat
 K_POINTS automatic
    7 7 7  1 1 1 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
          3.55000000       3.55000000       0.00000000 
         -0.00000000       3.55000000       3.55000000 
          3.55000000       0.00000000       3.55000000 

diff --git a/nexus/tests/reference/user_examples/qmcpack/c20/runs/c20/scf/scf.in b/nexus/tests/reference/user_examples/qmcpack/c20/runs/c20/scf/scf.in
@@ -63,7 +63,7 @@ ATOMIC_POSITIONS alat
 K_POINTS automatic
    1 1 1  0 0 0 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
         12.42462807       0.00000000       0.00000000 
          0.00000000      12.42462807       0.00000000 
          0.00000000       0.00000000      12.42462807 

diff --git a/nexus/tests/reference/user_examples/qmcpack/diamond/runs/diamond/scf/scf.in b/nexus/tests/reference/user_examples/qmcpack/diamond/runs/diamond/scf/scf.in
@@ -41,7 +41,7 @@ K_POINTS crystal
          0.00000000       0.50000000       0.50000000       0.12500000 
          0.50000000       0.50000000       0.50000000       0.12500000 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
          3.37316115       3.37316115       0.00000000 
          0.00000000       3.37316115       3.37316115 
          3.37316115       0.00000000       3.37316115 

diff --git a/nexus/tests/reference/user_examples/qmcpack/diamond/runs/diamond_vacancy/relax/relax.in b/nexus/tests/reference/user_examples/qmcpack/diamond/runs/diamond_vacancy/relax/relax.in
@@ -48,7 +48,7 @@ ATOMIC_POSITIONS alat
 K_POINTS automatic
    2 2 2  0 0 0 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
          6.74632229       6.74632229       0.00000000 
         -0.00000000       6.74632229       6.74632229 
          6.74632229       0.00000000       6.74632229 

diff --git a/nexus/tests/reference/user_examples/qmcpack/diamond/runs/diamond_vacancy/scf/scf.in b/nexus/tests/reference/user_examples/qmcpack/diamond/runs/diamond_vacancy/scf/scf.in
@@ -44,7 +44,7 @@ ATOMIC_POSITIONS alat
 K_POINTS automatic
    2 2 2  0 0 0 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
          6.74632229       6.74632229       0.00000000 
          0.00000000       6.74632229       6.74632229 
          6.74632229       0.00000000       6.74632229 

diff --git a/nexus/tests/reference/user_examples/qmcpack/graphene/runs/graphene/nscf/nscf.in b/nexus/tests/reference/user_examples/qmcpack/graphene/runs/graphene/nscf/nscf.in
@@ -49,7 +49,7 @@ K_POINTS crystal
          0.25000000       0.75000000       0.50000000       0.25000000 
          0.75000000       0.75000000       0.50000000       0.25000000 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
          4.65250574       0.00000000       0.00000000 
         -2.32625287       4.02918816       0.00000000 
         -0.00000000       0.00000000      18.89726133 

diff --git a/nexus/tests/reference/user_examples/qmcpack/graphene/runs/graphene/nscf_opt/nscf.in b/nexus/tests/reference/user_examples/qmcpack/graphene/runs/graphene/nscf_opt/nscf.in
@@ -45,7 +45,7 @@ ATOMIC_POSITIONS alat
 K_POINTS automatic
    1 1 1  0 0 0 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
          4.65250574       0.00000000       0.00000000 
         -2.32625287       4.02918816       0.00000000 
          0.00000000      -0.00000000      18.89726133 

diff --git a/nexus/tests/reference/user_examples/qmcpack/graphene/runs/graphene/scf/scf.in b/nexus/tests/reference/user_examples/qmcpack/graphene/runs/graphene/scf/scf.in
@@ -45,7 +45,7 @@ ATOMIC_POSITIONS alat
 K_POINTS automatic
    8 8 8  1 1 1 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
          4.65250574       0.00000000       0.00000000 
         -2.32625287       4.02918816       0.00000000 
          0.00000000       0.00000000      18.89726133 

diff --git a/nexus/tests/reference/user_examples/qmcpack/oxygen_dimer/scale_1.0/scf.in b/nexus/tests/reference/user_examples/qmcpack/oxygen_dimer/scale_1.0/scf.in
@@ -47,7 +47,7 @@ ATOMIC_POSITIONS alat
 K_POINTS automatic
    1 1 1  0 0 0 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
         28.34589199       0.00000000       0.00000000 
          0.00000000      28.34589199       0.00000000 
          0.00000000       0.00000000      28.34589199 

diff --git a/...erence/user_examples/quantum_espresso/relax_Ge_T_vs_kpoints/runs/relax/kgrid_111/relax.in b/...erence/user_examples/quantum_espresso/relax_Ge_T_vs_kpoints/runs/relax/kgrid_111/relax.in
@@ -65,7 +65,7 @@ ATOMIC_POSITIONS alat
 K_POINTS automatic
    1 1 1  1 1 1 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
         10.69584991      10.69584991       0.00000000 
          0.00000000      10.69584991      10.69584991 
         10.69584991       0.00000000      10.69584991 

diff --git a/...erence/user_examples/quantum_espresso/relax_Ge_T_vs_kpoints/runs/relax/kgrid_222/relax.in b/...erence/user_examples/quantum_espresso/relax_Ge_T_vs_kpoints/runs/relax/kgrid_222/relax.in
@@ -65,7 +65,7 @@ ATOMIC_POSITIONS alat
 K_POINTS automatic
    2 2 2  1 1 1 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
         10.69584991      10.69584991       0.00000000 
          0.00000000      10.69584991      10.69584991 
         10.69584991       0.00000000      10.69584991 

diff --git a/...erence/user_examples/quantum_espresso/relax_Ge_T_vs_kpoints/runs/relax/kgrid_444/relax.in b/...erence/user_examples/quantum_espresso/relax_Ge_T_vs_kpoints/runs/relax/kgrid_444/relax.in
@@ -65,7 +65,7 @@ ATOMIC_POSITIONS alat
 K_POINTS automatic
    4 4 4  1 1 1 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
         10.69584991      10.69584991       0.00000000 
          0.00000000      10.69584991      10.69584991 
         10.69584991       0.00000000      10.69584991 

diff --git a/...erence/user_examples/quantum_espresso/relax_Ge_T_vs_kpoints/runs/relax/kgrid_666/relax.in b/...erence/user_examples/quantum_espresso/relax_Ge_T_vs_kpoints/runs/relax/kgrid_666/relax.in
@@ -65,7 +65,7 @@ ATOMIC_POSITIONS alat
 K_POINTS automatic
    6 6 6  1 1 1 
 
-CELL_PARAMETERS cubic
+CELL_PARAMETERS alat
         10.69584991      10.69584991       0.00000000 
          0.00000000      10.69584991      10.69584991 
         10.69584991       0.00000000      10.69584991