aiida-gw

AiiDA plugin for CP2K GW workflows targeting 2D materials.

Forked from aiida-datagen, refactored to focus on GW calculations with CP2K only.

Installation

git clone https://github.com/htahmasbi/aiida-gw.git
cd aiida-gw
pip install -e .

Configuration

Create a .env file or set environment variables. All variables use the prefix AIIDA_GW_ with nested keys separated by __:

Variable	Default	Description
AiiDA Core
AIIDA_GW_PROFILE	Required	AiiDA profile name
AIIDA_GW_CODE_LABEL	cp2k@localhost	Code label for CP2K
Cluster Resources
AIIDA_GW_NUM_MACHINES	1	Number of compute nodes
AIIDA_GW_NUM_MPIPROCS	8	MPI processes per node
AIIDA_GW_WALLTIME	36000	Max wallclock time in seconds (10 hours)
AIIDA_GW_METADATA_OPTIONS__CPUS_PER_TASK	Optional	CPUs per task ($\rightarrow$ #SBATCH --cpus-per-task)
AIIDA_GW_METADATA_OPTIONS__MEMORY_PER_MACHINE	Optional	Memory per node (e.g., 600G or 38400M $\rightarrow$ #SBATCH --mem)
AIIDA_GW_METADATA_OPTIONS__PARTITION	Optional	SLURM partition ($\rightarrow$ #SBATCH --partition)
CP2K Physics
AIIDA_GW_CUTOFF	400	CP2K plane-wave cutoff (Ry)
AIIDA_GW_REL_CUTOFF	50	Relative cutoff (Ry)
AIIDA_GW_VACUUM	20	Vacuum gap (Å)
AIIDA_GW_SUPERCELL	2,2,1	Supercell dimensions ($x, y, z$)
AIIDA_GW_KPOINTS	12,1,12	Ground-state K-point mesh
AIIDA_GW_GW_KPOINTS	12,1,12	GW step K-point mesh
AIIDA_GW_GW_KPOINTS_W	Optional	GW KPOINTS_W mesh (if different from GW_KPOINTS)
AIIDA_GW_PERIODIC	XZ	Poisson solver periodicity (e.g., XZ for 2D, XYZ for bulk)
AIIDA_GW_CELL_PERIODIC	XZ	Cell periodicity (typically XZ for 2D with vacuum in Y)
Files & Basis Sets
AIIDA_GW_RESOLVE_FROM_FILES	True	Automatically resolve orbital/potential/RI from data files
AIIDA_GW_ORB_BASIS	aug-SZV-MOLOPT-GTH-tier-1	Orbital basis set name
AIIDA_GW_BASIS_SET_FILE	BASIS_GTH_MOLOPT_AUG_for_excited_states	Primary orbital basis set file (cluster path)
AIIDA_GW_RI_BASIS_SET_FILE	BASIS_GTH_MOLOPT_AUG_for_excited_states_RI	RI basis set file (cluster path)
AIIDA_GW_POTENTIAL_FILE	POTENTIAL_UZH	Potential file (cluster path)
AIIDA_GW_RI_BASIS_ACCURACY_TARGET	Optional	Numerical accuracy target for automated RI selection

Alternatively, place a config.toml file in the project root, ~/.config/aiida-gw/, or the current directory:

[metadata_options]
num_machines = 2
num_mpiprocs_per_machine = 64
max_wallclock_seconds = 86400
cpus_per_task = 8
memory_per_machine = "600G"
partition = "cpu-genoa"

[gw]
basis_set_file = "/path/to/BASIS_GTH_MOLOPT_AUG_for_excited_states"
ri_basis_set_file = "/path/to/BASIS_GTH_MOLOPT_AUG_for_excited_states_RI"
potential_file = "/path/to/POTENTIAL_UZH"
orb_basis = "aug-SZV-MOLOPT-GTH-tier-1"
resolve_from_files = true
ri_basis_accuracy_target = 1e-5
kpoints_distance = 0.06
kpoints_w_distance = 0.06
vacuum = 20.0
supercell = [2, 2, 1]
periodic = "XZ"
cell_periodic = "XZ"

Usage

# Show configuration
aiida-gw config-show

# Run a single-point calculation (SIRIUS mode)
aiida-gw run --mode single_point --structure structure.cif --code cp2k@localhost

# Run a relaxation (SIRIUS mode)
aiida-gw run --mode relax --structure structure.cif --code cp2k@localhost

# Run GW calculation (QS/GPW mode)
aiida-gw run --mode gw --structure structure.cif --code cp2k@localhost --vacuum 20 --supercell 3,3,1

# Run GW with explicit k-points
aiida-gw run --mode gw --structure bn.cif --kpoints 6,1,6 --kpoints-w 6,1,6

# Fetch structures from MC2D via OPTIMADE (with element exclusion)
aiida-gw fetch --group mc2d_structures --max 10 --elements B,N
aiida-gw fetch --group gw_ready --max 50 --exclude-elements La,Ce,Pr,Nd,Pm,Sm,Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu

# Save all MC2D structures grouped by element count into JSON files
aiida-gw fetch-json --output ./structures

# Run GW on OPTIMADE structures (auto-detects unsupported elements from data files)
aiida-gw run --mode gw --group mc2d_structures --code cp2k@localhost

# Run GW with explicit element exclusion
aiida-gw run --mode gw --group mc2d_structures --code cp2k@localhost --exclude-elements La,Ce,Pr

Project Structure

aiida-gw/
├── aiida_gw/
│   ├── cli.py                  # Typer CLI entry point
│   ├── core/
│   │   ├── config.py           # Pydantic configuration
│   │   ├── builders.py         # CP2K input builder (protocol-driven)
│   │   ├── enums.py            # Calculation modes
│   │   ├── exceptions.py       # Custom exceptions
│   │   └── logging.py          # Python logging setup
│   ├── codes/
│   │   └── cp2k/
│   │       ├── __init__.py     # Exports CP2K_FILES_PATH
│   │       ├── cp2k_parsers.py # AiiDA output parsers
│   │       ├── parsers.py      # CP2K output parsing utilities
│   │       ├── data_reader.py  # CP2K data file reader (basis/potential/RI resolution)
│   │       └── cp2k_files/     # Protocol YAMLs, basis sets, pseudopotentials
│   ├── datasets/
│   │   ├── mc2d_optimade.py    # OPTIMADE structure fetcher
│   ├── transformations/
│   │   └── structures.py       # 2D structure helpers (vacuum, rotation, supercell)
│   └── workflows/
│       ├── single_point.py     # SinglePointWorkChain
│       ├── relaxation.py       # RelaxWorkChain
│       ├── gw.py               # GwWorkChain
│       └── archive/            # Original pipeline (step1/2/3, main, settings)
├── setup.json
└── README.md

Workflows

• SinglePointWorkChain — Single-point energy/force calculation using Cp2kBaseWorkChain
• RelaxWorkChain — Geometry relaxation using Cp2kBaseWorkChain
• GwWorkChain — GW calculation (SCF → GW) with structure preparation (vacuum, supercell)

License

MIT

Contact

h.tahmasb@gmail.com