Fixing some pre-commit issues

codes.yaml

@@ -26,7 +26,7 @@ QuantumESPRESSO:
 ABINIT:
     categories:
         - ab-initio_engines
-        - dmft
+        - beyond-dft
     metadata:
         description: |
             ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT).
@@ -499,7 +499,7 @@ ComDMFT:
         - beyond-dft
     metadata:
         description: |
-            ComDMFT is an ab initio code for simulating correlated quantum materials with crystalline symmetry. It combines the LQSGW code's DFT or qsGW calculations with an impurity problem describing strong on-atom correlations. The impurity problem is set up using Wannier90 and cRPA, and is solved with DMFT and the ComCTQMC impurity solver. 
+            ComDMFT is an ab initio code for simulating correlated quantum materials with crystalline symmetry. It combines the LQSGW code's DFT or qsGW calculations with an impurity problem describing strong on-atom correlations. The impurity problem is set up using Wannier90 and cRPA, and is solved with DMFT and the ComCTQMC impurity solver.
         sourcecode_url: https://github.com/comscope/ComDMFT
         homepage_url: https://www.bnl.gov/comscope/software/comscope-software-packages.php
         documentation_url: https://github.com/comscope/comdmft
@@ -511,7 +511,7 @@ w2dynamics:
         - beyond-dft
     metadata:
         description: |
-            A continuous-time hybridization-expansion Monte Carlo code for calculating n-particle Green's functions of the Anderson impurity model and within dynamical mean-field theory. 
+            A continuous-time hybridization-expansion Monte Carlo code for calculating n-particle Green's functions of the Anderson impurity model and within dynamical mean-field theory.
         sourcecode_url: https://github.com/w2dynamics/w2dynamics
         homepage_url: https://github.com/w2dynamics/w2dynamics
         documentation_url: https://github.com/w2dynamics/w2dynamics
@@ -525,7 +525,7 @@ TRIQS:
         - transport
     metadata:
         description: |
-            TRIQS (Toolbox for Research on Interacting Quantum Systems) is a scientific project providing a set of C++ and Python libraries to develop new tools for the study of interacting quantum systems. 
+            TRIQS (Toolbox for Research on Interacting Quantum Systems) is a scientific project providing a set of C++ and Python libraries to develop new tools for the study of interacting quantum systems.
         sourcecode_url: https://github.com/triqs/triqs
         homepage_url: https://triqs.github.io/
         documentation_url: https://triqs.github.io/triqs/latest/documentation.html
@@ -537,7 +537,7 @@ DCore:
         - beyond-dft
     metadata:
         description: |
-            DMFT software for CORrelated Electrons 
+            DMFT software for CORrelated Electrons
         sourcecode_url: https://github.com/issp-center-dev/DCore
         homepage_url: https://issp-center-dev.github.io/DCore/master/index.html
         documentation_url: https://issp-center-dev.github.io/DCore/master/tutorial.html
@@ -563,7 +563,7 @@ DMFTwDFT:
         description: |
             DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
         sourcecode_url: https://github.com/DMFTwDFT-project/DMFTwDFT
-        homepage_url: https://dmftwdft-project.github.io/DMFTwDFT/ 
+        homepage_url: https://dmftwdft-project.github.io/DMFTwDFT/
         documentation_url: https://dmftwdft-project.github.io/DMFTwDFT/tutorials.html
         title: DMFTwDFT
         logo: None
@@ -574,20 +574,19 @@ RESPACK:
         - wannier_engines
     metadata:
         description: |
-            Free software of ab initio many-body perturbation codes including calculations for response function with random-phase approximation, Wannier function, and matrix-element evaluations of frequency-dependent screened direct and exchange interactions. 
-        sourcecode_url: 
+            Free software of ab initio many-body perturbation codes including calculations for response function with random-phase approximation, Wannier function, and matrix-element evaluations of frequency-dependent screened direct and exchange interactions.
         homepage_url: https://sites.google.com/view/kazuma7k6r
         documentation_url: https://sites.google.com/view/kazuma7k6r
         title: RESPACK
-        logo: None 
+        logo: None
 
 wan2respack:
     categories:
         - beyond-dft
     metadata:
         description: |
-            wan2respack is a connection program package to use the Wannier functions generated by Quantum ESPRESSO and Wannier90 as input to RESPACK. 
-        sourcecode_url: https://github.com/respack-dev/wan2respack 
+            wan2respack is a connection program package to use the Wannier functions generated by Quantum ESPRESSO and Wannier90 as input to RESPACK.
+        sourcecode_url: https://github.com/respack-dev/wan2respack
         homepage_url: https://respack-dev.github.io/wan2respack/docs/index.html
         documentation_url: https://respack-dev.github.io/wan2respack/docs/tutorial/tu-index.html
         title: wan2respack
@@ -600,7 +599,6 @@ SPEX:
     metadata:
         description: |
             Spex is a computer code based on many-body perturbation theory. It uses the all-electron full-potential linearized augmented plane-wave method (FLAPW), which provides an accurate basis set for all kinds of materials including transition metals, oxides, and even f-electron systems.
-        sourcecode_url: 
         homepage_url: https://spex.readthedocs.io/en/master/index.html
         documentation_url: https://spex.readthedocs.io/en/master/tutorials.html
         title: SPEX
@@ -613,7 +611,6 @@ Quanty:
     metadata:
         description: |
             Quanty is a script language which allows the user to program quantum mechanical problems in second quantization and when possible solve these. It can be used in quantum chemistry as post Hartree-Fock or in one of the LDA++ schemes.
-        sourcecode_url: 
         homepage_url: https://www.quanty.org/
         documentation_url: https://www.quanty.org/documentation/start
         title: Quanty
@@ -624,7 +621,7 @@ woptic:
         - beyond-dft
     metadata:
         description: |
-            Optical conductivity with Wannier functions and adaptive k-mesh refinement 
+            Optical conductivity with Wannier functions and adaptive k-mesh refinement
         sourcecode_url: https://github.com/woptic/woptic
         homepage_url: https://woptic.github.io/
         documentation_url: https://woptic.github.io/
@@ -639,7 +636,7 @@ LinReTraCe:
     metadata:
         description: |
             The Linear Response Transport Centre (LinReTraCe) is a package for the simulation of transport properties driven by carriers with finite lifetimes.
-        sourcecode_url: https://github.com/LinReTraCe/linretrace 
+        sourcecode_url: https://github.com/LinReTraCe/linretrace
         homepage_url: https://github.com/linretrace
         documentation_url: https://github.com/LinReTraCe/LinReTraCe/blob/release/documentation/tutorial.pdf
         title: LinReTraCe
@@ -650,10 +647,9 @@ EDRIXS:
         - beyond-dft
     metadata:
         description: |
-            An open source toolkit for simulating RIXS spectra based on exact diagonalization (ED) for strongly correlated materials. It is developed as part of COMSCOPE project in the Center for Computational Material Spectroscopy and Design, Brookhaven National Laboratory. 
-        sourcecode_url: https://github.com/NSLS-II/edrixs 
+            An open source toolkit for simulating RIXS spectra based on exact diagonalization (ED) for strongly correlated materials. It is developed as part of COMSCOPE project in the Center for Computational Material Spectroscopy and Design, Brookhaven National Laboratory.
+        sourcecode_url: https://github.com/NSLS-II/edrixs
         homepage_url: https://nsls-ii.github.io/edrixs/
         documentation_url: https://nsls-ii.github.io/edrixs/
         title: EDRIXS
-        logo: None 
-
+        logo: None

src/code_registry/metadata.py

@@ -37,7 +37,9 @@ def validate_codes_meta(codes_meta, codes_meta_schema):
 
     for code, codedata in codes_meta["codes"].items():
         for category in codedata["categories"]:
-            assert category in codes_meta["categories"]
+            assert (
+                category in codes_meta["categories"]
+            ), f"Category {category} not know for {code}"
 
 
 def generate_codes_meta(data, schema=None):