bskinn run_jensen issues

bskinn / run_jensen

Automation of ORCA M-L computations in the vein of Jensen, J Chem Phys 126, 014103 (2007)

MIT License

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Add copyright statement and LICENSE link to README

#18 bskinn opened 7 years ago
0
Convert substitutions in ORCA calls to dict

#17 bskinn opened 9 years ago
0
Implement write_full_csv

#16 bskinn opened 9 years ago
0
Add 'section header' INFO loggings to all major run types

#15 bskinn opened 9 years ago
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Add CSV creation entry point(s) to the commandline options

#14 bskinn opened 9 years ago
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Add 'recover_results' entry point to commandline options

#13 bskinn opened 9 years ago
0
Enable forced recovery of a specific run, followed by a re-parse of that atom/diatomic

#12 bskinn opened 9 years ago
0
recover_results fails on non-existent (not-yet-run) .txt (and other?) files

#11 bskinn opened 9 years ago
0
Robustify logging-or-not in CSV writer(s)

#10 bskinn opened 9 years ago
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Attempt merge of `_mono_` and `_dia_` data storage functions back to `master`

#9 bskinn closed 9 years ago
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Robustify HDF5 repository against system crashes

#8 bskinn opened 9 years ago
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repo: Code routine to rebuild jensen.h5

#7 bskinn closed 9 years ago
3
Trigger run_dia halt if freq is nonpositive

#6 bskinn closed 9 years ago
0
Expand continue_dia to accept multiple tuples of restart info

#5 bskinn opened 9 years ago
0
Fix "default" converger reporting

#4 bskinn closed 9 years ago
0
Convert to new ORCA_OUTPUT class structure for key strings

#3 bskinn closed 9 years ago
1
Flesh out commandline options

#2 bskinn opened 9 years ago
0
Add optional email notify at completion

#1 bskinn opened 9 years ago
0