Merge pull request #663 from jimustafa/fix-parameter-tables

fix(docs): fix parameter tables and add pre-commit check

Author: mostofi

.pre-commit-config.yaml

@@ -36,3 +36,15 @@ repos:
     files: (?x)^(
         docs/.*
       )$
+- repo: local
+  hooks:
+  - id: check-generated-parameter-tables
+    name: check parameter table CSVs match parameters.xml
+    entry: bash -c 'cd docs/docs/parameters && python3 generate-parameter-tables.py && git diff --exit-code -- "*.csv"'
+    language: system
+    pass_filenames: false
+    files: (?x)^(
+        docs/docs/parameters/parameters\.xml
+      | docs/docs/parameters/generate-parameter-tables\.py
+      | docs/docs/parameters/.*\.csv
+      )$

docs/docs/parameters/parameters.xml

@@ -894,6 +894,39 @@
     </dimensions>
     <required>False</required>
   </parameter>
+  <parameter tool="w90">
+    <name>explicit_kpath</name>
+    <types>
+      <type>R</type>
+      <type>R</type>
+      <type>R</type>
+    </types>
+    <description>Explicit k-point path for the interpolated band structure</description>
+    <groups>
+      <group>plot</group>
+    </groups>
+    <dimensions>
+      <dim>*</dim>
+    </dimensions>
+    <required>False</required>
+  </parameter>
+  <parameter tool="w90">
+    <name>explicit_kpath_labels</name>
+    <types>
+      <type>S</type>
+      <type>R</type>
+      <type>R</type>
+      <type>R</type>
+    </types>
+    <description>Labels for the explicit k-point path</description>
+    <groups>
+      <group>plot</group>
+    </groups>
+    <dimensions>
+      <dim>*</dim>
+    </dimensions>
+    <required>False</required>
+  </parameter>
   <parameter tool="w90">
     <name>bands_num_points</name>
     <type>I</type>
@@ -2250,39 +2283,39 @@
     </groups>
   </parameter>
   <parameter tool="postw90">
-    <name optional_prefix="boltz_">smr_type</name>
+    <name optional_prefix="boltz_dos_">smr_type</name>
     <type>S</type>
     <description>Smearing type for the DOS</description>
     <groups>
       <group>boltzwann</group>
     </groups>
   </parameter>
   <parameter tool="postw90">
-    <name optional_prefix="boltz_">adpt_smr</name>
+    <name optional_prefix="boltz_dos_">adpt_smr</name>
     <type>L</type>
     <description>Use adaptive smearing for the DOS</description>
     <groups>
       <group>boltzwann</group>
     </groups>
   </parameter>
   <parameter tool="postw90">
-    <name optional_prefix="boltz_">adpt_smr_fac</name>
+    <name optional_prefix="boltz_dos_">adpt_smr_fac</name>
     <type>R</type>
     <description>Adaptive smearing prefactor</description>
     <groups>
       <group>boltzwann</group>
     </groups>
   </parameter>
   <parameter tool="postw90">
-    <name optional_prefix="boltz_">adpt_smr_max</name>
+    <name optional_prefix="boltz_dos_">adpt_smr_max</name>
     <type units="eV">P</type>
     <description>Maximum allowed value for the adaptive energy smearing</description>
     <groups>
       <group>boltzwann</group>
     </groups>
   </parameter>
   <parameter tool="postw90">
-    <name optional_prefix="boltz_">fixed_en_width</name>
+    <name optional_prefix="boltz_dos_">smr_fixed_en_width</name>
     <type units="eV">P</type>
     <description>Energy smearing (if non-adaptive) for the DOS</description>
     <groups>

docs/docs/parameters/postw90-boltzwann-parameters.csv

@@ -21,7 +21,7 @@ boltz_dos_energy_step,P,"Step for the DOS (eV)"
 [boltz_dos_]adpt_smr,L,"Use adaptive smearing for the DOS"
 [boltz_dos_]adpt_smr_fac,R,"Adaptive smearing prefactor"
 [boltz_dos_]adpt_smr_max,P,"Maximum allowed value for the adaptive energy smearing (eV)"
-[boltz_dos_smr_]fixed_en_width,P,"Energy smearing (if non-adaptive) for the DOS (eV)"
+[boltz_dos_]smr_fixed_en_width,P,"Energy smearing (if non-adaptive) for the DOS (eV)"
 boltz_bandshift,L,"Rigid bandshift of the conduction bands"
 boltz_bandshift_firstband,I,"Index of the first band to shift"
 boltz_bandshift_energyshift,P,"Energy shift of the conduction bands (eV)"

docs/docs/parameters/w90-plot-parameters.csv

@@ -11,7 +11,7 @@ wannier_plot_spinor_phase,L,"Include the “phase” when plotting spinor WF"
 bands_plot,L,"Plot interpolated band structure"
 kpoint_path,"S,R,R,R,S,R,R,R","K-point path for the interpolated band structure"
 explicit_kpath,"R,R,R","Explicit k-point path for the interpolated band structure"
-explicit_kpath_lables,"S,R,R,R","Labels for the explicit k-point path"
+explicit_kpath_labels,"S,R,R,R","Labels for the explicit k-point path"
 bands_num_points,I,"Number of points along the first section of the k-point path"
 bands_plot_format,S,"File format in which to plot the interpolated bands"
 bands_plot_project,I,"WF to project the band structure onto"