crisp-ase 1.0.0.post0.dev0__tar.gz

crisp_ase-1.0.0.post0.dev0/CRISP/__init__.py

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+"""A python package for Post-simulation analysis and visualization"""
+
+from ._version import __version__
+
+from . import data_analysis
+from . import simulation_utility
+
+from .data_analysis import clustering
+from .data_analysis import contact_coordination
+from .data_analysis import h_bond
+from .data_analysis import msd
+from .data_analysis import prdf
+from .data_analysis import volumetric_atomic_density
+
+from .simulation_utility import atomic_indices
+from .simulation_utility import atomic_traj_linemap
+from .simulation_utility import error_analysis
+from .simulation_utility import interatomic_distances
+from .simulation_utility import subsampling

crisp_ase-1.0.0.post0.dev0/CRISP/_version.py

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+__version__ = "1.0.0.post0.dev0"

crisp_ase-1.0.0.post0.dev0/CRISP/cli.py

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+"""Command-line interface for CRISP package."""
+
+import sys
+import argparse
+from CRISP._version import __version__
+from CRISP.tests.runner import run_tests
+
+def main():
+    """Main entry point for the CRISP command-line tool."""
+    parser = argparse.ArgumentParser(description="CRISP: Concurrent Remote Interactive Simulation Program")
+    parser.add_argument('--version', action='version', version=f'CRISP {__version__}')
+    
+    subparsers = parser.add_subparsers(dest='command', help='CRISP commands')
+    
+    # Add test subcommand
+    test_parser = subparsers.add_parser('test', help='Run CRISP test suite')
+    
+    # Parse arguments
+    args = parser.parse_args()
+    
+    # Handle commands
+    if args.command == 'test':
+        sys.exit(run_tests())
+    elif not args.command:
+        parser.print_help()
+        return 0
+        
+    return 0
+
+if __name__ == "__main__":
+    sys.exit(main())

crisp_ase-1.0.0.post0.dev0/CRISP/data_analysis/__init__.py

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+#  CRISP/data_analysis/__init__.py
+
+from .contact_coordination import *
+from .h_bond import *
+from .prdf import *
+from .msd import *
+from .clustering import *
+from .volumetric_atomic_density import *
+