v1.20.5

Full Changelog: v1.20.4...v1.20.5

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v1.20.5 Update: ORCA 6.1.0 Interface Implementation

New Features:

• ORCA 6.1.0 Support: Implemented a new interface for ORCA 6.1.0 using ASE (Atomic Simulation Environment).
• Usage: To use this interface, run the script with the option -os orca.

Configuration Instructions:
To enable ORCA support, you must update your configuration file.

Please specify the absolute path to the ORCA executable in software_path.conf using the format orca::<path>. For Linux, provide the path to the binary (e.g., /absolute/path/to/orca), and for Windows, provide the path to the executable file (e.g., C:\absolute\path\to\orca.exe).

Configuration Example (software_path.conf):

# Linux example
orca::/home/user/orca_6_1_0/orca

# Windows example
orca::C:\Orca\orca.exe

Command Example:

python optmain.py aldol_rxn_PT.xyz -os orca -opt rsirfo_block_bofill -order 1 -tcc -freq -bs sto-3g -func hf -fc 5