Add parser coverage AI

electronicparsers/abacus/FEATURES.yml

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+metadata:
+  last_updated: "2025-12-12"
+  updated_by: "GitHub Copilot"
+parser:
+  name: "ABACUS"
+  description: "Atomic-orbital Based Ab-initio Computation at UStc - DFT code with plane-wave and numeric atomic orbital basis sets"
+  homepage: "http://abacus.ustc.edu.cn/"
+  mainfile_patterns:
+  - "running_*.log"
+  supported_file_formats:
+  - name: "running_*.log"
+    supported: true
+    notes: "Primary output file"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.init_parser"
+  - name: "INPUT"
+    supported: true
+    notes: "Input parameters file"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_method"
+  - name: "STRU"
+    supported: true
+    notes: "Structure file"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - name: "KPT"
+    supported: true
+    notes: "K-points file"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_method"
+  - name: "TDOS"
+    supported: true
+    notes: "Total density of states"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+runschema_capabilities:
+  run:
+  - capability: "program"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse"
+  - capability: "time_run"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse"
+  method:
+  - capability: "electronic.method"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_method"
+  - capability: "electronic.n_spin_channels"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_method"
+  - capability: "electronic.smearing"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_method"
+  - capability: "electronic.relativity_method"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_method"
+  - capability: "electronic.van_der_waals_method"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - capability: "dft.xc_functional"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_method"
+  - capability: "basis_set"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_method"
+  - capability: "k_mesh"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_method"
+  - capability: "scf"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_method"
+  - capability: "atom_parameters"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_method"
+  system:
+  - capability: "atoms"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - capability: "symmetry"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  calculation:
+  - capability: "energy.total"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - capability: "energy.fermi"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - capability: "energy.xc"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - capability: "energy.electrostatic"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - capability: "energy.van_der_waals"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - capability: "forces.total"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - capability: "stress.total"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - capability: "pressure"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - capability: "scf_iteration"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - capability: "eigenvalues"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - capability: "band_structure_electronic"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - capability: "dos_electronic"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  - capability: "temperature"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse_configurations"
+  workflow:
+  - capability: "single_point"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse"
+  - capability: "geometry_optimization"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse"
+  - capability: "molecular_dynamics"
+    source: "electronicparsers/abacus/parser.py:ABACUSParser.parse"
+special_features:
+- "Supports both plane-wave and numeric atomic orbital (NAO) basis sets"
+- "Hybrid functionals (HSE, PBE0) with exact exchange"
+- "DFT+U for strongly correlated systems"
+- "Spin-orbit coupling for heavy elements"
+- "van der Waals corrections (D2, D3 variants)"
+- "Non-collinear magnetism support"
+- "Comprehensive SCF convergence tracking with energy components"
+- "Band structure and DOS calculations (TDOS file)"
+- "Geometry optimization with force and stress convergence"
+- "Molecular dynamics (NVE, NVT ensembles)"
+notes:
+- "Parser supports plane-wave and numeric atomic orbital basis sets"
+- "XC functional mapping includes LDA, GGA (PBE, RPBE, etc.), meta-GGA (SCAN), and hybrid functionals (HSE, PBE0)"
+- "K-point sampling supports Gamma-centered and Monkhorst-Pack grids"
+- "Spin-polarized (nspin=2) and non-collinear (nspin=4) calculations supported"
+- "SCF iteration tracking includes detailed energy component decomposition"
+- "Symmetry information includes Bravais lattice and space group operations"

electronicparsers/abinit/FEATURES.yml

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+metadata:
+  last_updated: "2025-12-12"
+  updated_by: "GitHub Copilot"
+parser:
+  name: "ABINIT"
+  description: "ABINIT - plane-wave DFT code with extensive beyond-DFT capabilities (GW, BSE, DMFT)"
+  homepage: "https://www.abinit.org/"
+  mainfile_patterns:
+  - "*.*o*"
+  - "log"
+  supported_file_formats:
+  - name: "*.*o*"
+    supported: true
+    notes: "*.*o* (primary text output with user-defined name)"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.init_parser"
+  - name: "*.files"
+    supported: true
+    notes: "*.files (user-defined filenames)"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.init_parser"
+  - name: "*.*i*"
+    supported: true
+    notes: "*.*i* (input parameters)"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.init_parser"
+  - name: "*_o_DDB"
+    supported: true
+    notes: "*_o_DDB (netCDF Derivative DataBases)"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.init_parser"
+  - name: "*_o_DEN"
+    supported: true
+    notes: "*_o_DEN (netCDF charge density)"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.init_parser"
+  - name: "*_o_EIG"
+    supported: true
+    notes: "*_o_EIG (eigenvalues text file)"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.init_parser"
+  - name: "*_o_WFK"
+    supported: true
+    notes: "*_o_WFK (netCDF wavefunction)"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.init_parser"
+  - name: "*o_SCR"
+    supported: true
+    notes: "*o_SCR (netCDF RPA inverse dielectric screening)"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.init_parser"
+  - name: "*o_SIGRES"
+    supported: true
+    notes: "*o_SIGRES (netCDF GW self-energy corrections)"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.init_parser"
+  - name: "log"
+    supported: true
+    notes: "log (stdout redirection)"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.init_parser"
+runschema_capabilities:
+  run:
+  - capability: "program"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse"
+  - capability: "time_run"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse"
+  method:
+  - capability: "electronic.method"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_method"
+  - capability: "electronic.n_spin_channels"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_method"
+  - capability: "electronic.smearing"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_method"
+  - capability: "dft.xc_functional"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_method"
+  - capability: "basis_set"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_method"
+  - capability: "k_mesh"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_method"
+  - capability: "scf"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_method"
+  - capability: "gw"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_method"
+  - capability: "screening"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_method"
+  - capability: "frequency_mesh"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_method"
+  system:
+  - capability: "atoms"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_system"
+  - capability: "atoms.labels"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_system"
+  - capability: "atoms.positions"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_system"
+  - capability: "atoms.lattice_vectors"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_system"
+  - capability: "atoms.periodic"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_system"
+  calculation:
+  - capability: "energy.total"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_configurations"
+  - capability: "energy.kinetic"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_configurations"
+  - capability: "energy.xc"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_configurations"
+  - capability: "energy.electrostatic"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_configurations"
+  - capability: "energy.ewald"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_configurations"
+  - capability: "energy.fermi"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_configurations"
+  - capability: "forces.total"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_configurations"
+  - capability: "stress.total"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_configurations"
+  - capability: "scf_iteration"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_configurations"
+  - capability: "band_structure_electronic"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_configurations"
+  - capability: "dos_electronic"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_configurations"
+  - capability: "band_gap"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_configurations"
+  workflow:
+  - capability: "single_point"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_workflow"
+  - capability: "geometry_optimization"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_workflow"
+  - capability: "molecular_dynamics"
+    source: "electronicparsers/abinit/parser.py:AbinitOutParser.parse_workflow"
+special_features:
+- "Plane-wave basis set with norm-conserving and PAW pseudopotentials"
+- "Extensive XC functional library via native ABINIT functionals and libxc"
+- GW approximation: "G0W0, eigenvalue self-consistent GW (ev-scGW), quasi-particle self-consistent GW (qp-scGW)'"
+- "Bethe-Salpeter equation (BSE) for optical spectra and excitons"
+- "DMFT for strongly correlated systems"
+- "Time-dependent DFT (TDFPT) for excited states and response functions"
+- "Phonons via density-functional perturbation theory (DFPT)"
+- "Spin-orbit coupling"
+- "Non-linear response properties (second harmonic generation, electro-optic effect)"
+- "Multi-dataset calculations (sequential calculations with different parameters)"
+- "Band structure calculations along high-symmetry paths (kptopt < 0)"
+- "Support for both text output and netCDF binary files"
+- "RPA dielectric screening for beyond-DFT calculations"
+- "GW band gap corrections and quasi-particle energies"
+notes:
+- "ABINIT uses plane waves and is particularly suited for periodic systems"
+- "Parser handles multi-dataset calculations (DATASET 1, 2, 3, ...)"
+- "Beyond-DFT workflows (GW, BSE) are parsed via BeyondDFTWorkflowsParser"
+- "XC functional specified via ixc parameter (native) or via libxc (negative ixc)"
+- "Parser extracts k-mesh from ngkpt (Monkhorst-Pack) or kptrlatt"
+- "Supports both text-based output files and netCDF binary files for density, wavefunctions, screening, and GW results"

electronicparsers/ams/FEATURES.yml

@@ -0,0 +1,111 @@
+metadata:
+  last_updated: "2025-12-12"
+  updated_by: "GitHub Copilot"
+parser:
+  name: "AMS"
+  description: "Amsterdam Modeling Suite - comprehensive DFT package with various engines (BAND, DFTB, etc.)"
+  homepage: "https://www.scm.com"
+  mainfile_patterns:
+  - "*.out"
+  - "ams.rkf"
+  supported_file_formats:
+  - name: "*.out"
+    supported: true
+    notes: "Primary text output file"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.init_parser"
+  - name: "ams.rkf"
+    supported: true
+    notes: "Binary results file (RKF format)"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse"
+  - name: "*.rkf"
+    supported: true
+    notes: "Additional RKF files for calculation results"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/rkf.py:rkf_to_dict"
+runschema_capabilities:
+  run:
+  - capability: "program"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse"
+  - capability: "time_run"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse"
+  method:
+  - capability: "electronic.method"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "electronic.n_spin_channels"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "electronic.relativity_method"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "electronic.charge"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "dft.xc_functional"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "basis_set"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "k_mesh"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "scf"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "atom_parameters"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  system:
+  - capability: "atoms"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  calculation:
+  - capability: "energy.total"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "energy.fermi"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "energy.electronic_kinetic"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "energy.xc"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "energy.electrostatic"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "energy.nuclear_repulsion"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "energy.highest_occupied"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "energy.lowest_unoccupied"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "forces.total"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "scf_iteration"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "eigenvalues"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "dos_electronic"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "charges"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "multipoles"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "band_gap"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "temperature"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  workflow:
+  - capability: "single_point"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "geometry_optimization"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+  - capability: "molecular_dynamics"
+    source: "packages/nomad-parser-plugins-electronic/electronicparsers/ams/parser.py:AMSParser.parse_configurations"
+special_features:
+- "Support for multiple computational engines (BAND, DFTB, ADF)"
+- "Extensive XC functional library (LDA, GGA, meta-GGA)"
+- "Grimme D3 dispersion corrections"
+- "Mulliken and other charge analysis methods (Hirshfeld, Voronoi)"
+- "Numeric atomic orbital (NAO) basis sets with confinement parameters"
+- "DIIS convergence acceleration for SCF"
+- "Band gap analysis with valence and conduction band identification"
+- "Dipole moment calculations"
+- "Scalar relativistic corrections (ZORA, APA)"
+- "RKF binary format for efficient data storage"
+- "Comprehensive MD trajectory tracking"
+- "Hessian matrix calculations"
+notes:
+- "Parser supports both text (.out) and binary (RKF) output formats"
+- "RKF format provides more comprehensive data including MD histories"
+- "Multiple charge analysis methods supported (Mulliken, Hirshfeld, etc.)"
+- "Spin-polarized calculations supported"
+- "Relativistic treatment via scalar ZORA or APA methods"
+- "K-space sampling with BZ integration parameters"