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CanTherm

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Analyzed about 14 hours ago. based on code collected about 15 hours ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
Mar 07, 2025 — Mar 07, 2026 Showing page 1 of 3 Search / Filter on:
fixed typo in SOCs with Klip CCSD(T)	Gregory Magoon	More...				almost 14 years ago
clarified comments	Gregory Magoon	More...				about 14 years ago
added optional (currently commented-out) lines for computing Hf(0 K) (variable name: "H0")	Gregory Magoon	More...				about 14 years ago
fixed error where spin-orbit corrections (SOCs) were being double counted for G3 and CBS-QB3 calculations	Gregory Magoon	More...				about 14 years ago
re-adjust R to 1.9872 following merge	Gregory Magoon	More...				over 14 years ago
Merge branch 'master' of git://github.com/GreenGroup/CanTherm	Gregory Magoon	More...				over 14 years ago
fix index out of bounds error when reading with potential "FILES"	Gregory Magoon	More...				over 14 years ago
fixed new ultrafine atomic energy variable	Gregory Magoon	More...				over 14 years ago
fix case error in ultrafine code	Gregory Magoon	More...				over 14 years ago
fixing indentation, etc. to try to correct issues when using ultrafine option	Gregory Magoon	More...				over 14 years ago
update with CBS-QB3 ultrafine option	Gregory Magoon	More...				over 14 years ago
BUG FIX: Bimolecular reaction rate coefficient calculation was incorrect	Michael Harper	More...				over 15 years ago
Bug fix in CanTherm.py	Michael Harper	More...				over 15 years ago
fixed bug in reading MM4 rotor files when first line (molecule name) contains a ")" in the 40th character	Gregory Magoon	More...				over 15 years ago
fixed parsing of MM4 rotor files to work in cases where atom type is > 99	Gregory Magoon	More...				over 15 years ago
restored a critical line of code	Gregory Magoon	More...				over 15 years ago
miscellaneous bug fixes for my MM4 additions	Gregory Magoon	More...				over 15 years ago
fixed error regarding case in MM4 rotor file flag	Gregory Magoon	More...				over 15 years ago
incorporated variable moment of inertia option for solution of Schrodinger equation	Gregory Magoon	More...				over 15 years ago
fixed typo in parsing of MM4 potential	Gregory Magoon	More...				over 15 years ago
Asymmetric Eckart tunnelling now works for endothermic reactions.	Richard West	More...				over 15 years ago
Integer division error and square optimization.	Richard West	More...				over 15 years ago
change extSymm to float	Gregory Magoon	More...				over 15 years ago
added newline I had forgotten to include	Gregory Magoon	More...				over 15 years ago
fixed writing of output by using str	Gregory Magoon	More...				over 15 years ago
changed output file name and included H, S, Cp output at bottom of output file for thermo jobs	Gregory Magoon	More...				over 15 years ago
fixed initialization of potgiven	Gregory Magoon	More...				over 15 years ago
switched to Pythonic approach (vs. previous incorrect Java-like approach) for reading MM4 rotor files	Gregory Magoon	More...				over 15 years ago
updates for reading MM4 potential	Gregory Magoon	More...				over 15 years ago
Fixed a few spaces vs. tabs errors.	Josh Allen	More...				over 15 years ago

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