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Analyzed about 15 hours ago. based on code collected 1 day ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
May 02, 2023 — May 02, 2024 Showing page 192 of 195 Search / Filter on:
Created a progress directory. So far, only textprogress will be implemented, although others may be added in the future.	Adam Tenderholt	More...				about 18 years ago
Parse fooverlaps in ADF file.	Adam Tenderholt	More...				about 18 years ago
Removed some commented out gaussian parts from the adfparser	Adam Tenderholt	More...				about 18 years ago
Minor fix to make it work with molecules lacking symmetry	Adam Tenderholt	More...				about 18 years ago
Single point, unrestricted, no symmetry	Adam Tenderholt	More...				about 18 years ago
Parse SFOs according to specification on wiki. Haven't checked nosym file.	Adam Tenderholt	More...				about 18 years ago
Parse mocoeffs in terms of SFOs	Adam Tenderholt	More...				about 18 years ago
Parse number of basis functions (i.e. SFOs)	Adam Tenderholt	More...				about 18 years ago
Extracted ir and freq info. Not sure how to handle to symmetry yet. It seems to be split into different sections based on symmetry.	Noel O'Boyle	More...				about 18 years ago
Adding a script to parse ADF files	Noel O'Boyle	More...				about 18 years ago
Extracts geovalues, geotargets and scfenergies...although the scf energy is quite different from those of the other parsers. Maybe this is a question of units?	Noel O'Boyle	More...				about 18 years ago
Updated types of scfvalues to be a list of Numeric arrays	Noel O'Boyle	More...				about 18 years ago
Fixed bug (scfvalues was set equal to scf targets...ooops) and changed type of scfvalues to a list of arrays	Noel O'Boyle	More...				about 18 years ago
New test for scfvalues to ensure that it has (a) right dimensions compared to geovalues and scftargets and (b) is the correct type: a list of Numeric arrays	Noel O'Boyle	More...				about 18 years ago
Made moenergies and mosyms parsing of dvb_un_sp.adfout work.	Adam Tenderholt	More...				about 18 years ago
Some work on the ADF parser. Still passes the dvb_gopt test, parses dvb_sp and dvb_sp_b, but work on dvb_un_sp is incomplete (ie it fails). Since that is what is being worked on and it has no tests yet, I figure it can be safely committed.	Adam Tenderholt	More...				about 18 years ago
Parse IR frequency info.	Noel O'Boyle	More...				about 18 years ago
Test the parsing of all of the uploaded Jaguar files	Noel O'Boyle	More...				about 18 years ago
Added code to normalise the symmetry for every possible case. Wasn't sure what to do with the symmetries labelled using greek letters, e.g. delta. Considered using unicode characters, but in the end just used the word delta.	Noel O'Boyle	More...				about 18 years ago
Added call to normalisesym so that mosyms should now contain the correct symmetries.	Noel O'Boyle	More...				about 18 years ago
Corrected energy units for moenergies	Noel O'Boyle	More...				about 18 years ago
Mispelling	Noel O'Boyle	More...				about 18 years ago
Added some more tests: for the correct symmetry labels, and the correct number of evalues	Noel O'Boyle	More...				about 18 years ago
Adding the bones of a jaguarparser, along with some tests	Noel O'Boyle	More...				about 18 years ago
Simple Mo atom, with BAS overlap and coeffs. Unfortunately, the presence of frozen core orbitals complicates the orbitals. For instance, look at the BAS eigenvectors for anything. You can see that they are linear combinations of orbitals that include the core basis functions. This means, there isn't a 1 to 1 mapping between BAS functions and aonames. Bummer.	Adam Tenderholt	More...				about 18 years ago
Fixed the problem with adfparser completely dieing on aonames, however it still needs work on other unittests	Adam Tenderholt	More...				about 18 years ago
Added function and doctests for normalising symmetry...but I forgot to call it...oh well, next time.	Noel O'Boyle	More...				about 18 years ago
Read smat (aooverlaps)	Adam Tenderholt	More...				about 18 years ago
Parse aonames if BAS is printed. Still need to add support for n>2 and d/f orbitals	Adam Tenderholt	More...				about 18 years ago
Changed ADF parser to use right naming scheme for mosyms	Adam Tenderholt	More...				about 18 years ago

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