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Merged
mane292 merged 1 commit into from
Feb 3, 2026
Merged

updated readthedocs #122

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6 changes: 0 additions & 6 deletions pyef/cli.py
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Original file line number Diff line number Diff line change
Expand Up @@ -330,12 +330,6 @@ def run_analysis(job_name, molden_paths, xyz_paths, analysis_types, metal_indice
Can be either:
- Flat list [0, 1, 2] for same exclusions across all jobs
- Nested list [[0, 1], [2, 3], []] for different exclusions per job

Notes
-----
- ESP calculation for ~400 atom system takes about 15 minutes on one node
- E-field calculation for ~400 atom system takes ~1 hour on one node
- If jobs end abruptly, delete the polarization file before restarting
"""
from pyef.analysis import Electrostatics
from collections import defaultdict
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6 changes: 0 additions & 6 deletions pyef/run.py
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Expand Up @@ -62,12 +62,6 @@ def main(job_name, molden_paths, xyz_paths, analysis_types, metal_indices, bond_
Can be either:
- Flat list [0, 1, 2] for same exclusions across all jobs
- Nested list [[0, 1], [2, 3], []] for different exclusions per job

Notes
-----
- ESP calculation for ~400 atom system takes about 15 minutes on one node
- E-field calculation for ~400 atom system takes ~1 hour on one node
- If jobs end abruptly, delete the polarization file before restarting
"""

# Validate inputs
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