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Auto-Mech
/
mechanalyzer
Tools construction, manipulation, visualization of chemical mechanisms
MIT License
3
stars
13
forks
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Adding Work In Progress Xarray Wrappers and Tests
#303
NVJY
closed
1 day ago
0
Removed racemize.py's breakpoint()s + test__compare.py partially fixed
#302
NVJY
closed
6 days ago
0
Fixed test__strip_ste.py
#301
NVJY
closed
1 week ago
0
Fixed test__checker.py Whitespace Error
#300
NVJY
closed
1 week ago
0
Fix: Handle empty PES groups when sorting
#299
avcopan
closed
2 weeks ago
0
Fixed 2 Tests, Continuing To Fix 1 Further Test
#298
NVJY
closed
1 week ago
0
submech options
#297
lpratalimaffei
opened
3 weeks ago
1
Dev
#296
lpratalimaffei
closed
3 weeks ago
0
new rxn name ordering => more robust pes/subpes/channel assignment
#295
lpratalimaffei
opened
3 weeks ago
3
rxn class graphs "unclassified" vs previous classification as H migration or substitution
#294
lpratalimaffei
closed
3 weeks ago
8
Dev
#293
lpratalimaffei
closed
3 weeks ago
0
Fixed Two Python Files In /tests Directory
#292
NVJY
closed
4 weeks ago
0
New: Adds `sort` subcommand to mechanalyzer CLI
#291
avcopan
closed
1 month ago
0
adding some x_array demos
#290
cmulvihill
closed
2 months ago
0
Remove individual conda recipe
#289
avcopan
closed
2 months ago
0
Add HCl to heat of formation DB
#288
avcopan
closed
3 months ago
0
Use more_itertools.pairwise for compatibility
#287
avcopan
closed
3 months ago
0
Adds rattler-build conda recipe
#286
avcopan
closed
3 months ago
0
New: Basic CLI with subcommands
#285
avcopan
closed
3 months ago
0
Replaces old packaging files with pyproject.toml
#284
avcopan
closed
3 months ago
0
Fix: Avoid unnecessary ChI->geometry conversion
#283
avcopan
closed
4 months ago
0
Turn off stereo during mechanism building
#282
avcopan
closed
4 months ago
0
parallelize building a mechanism
#281
snelliott
opened
4 months ago
0
Dev
#280
snelliott
closed
4 months ago
0
changes to stereo code
#279
cmulvihill
closed
4 months ago
0
Fix: Remove stereo before expansion
#278
avcopan
closed
5 months ago
0
new_spc in exchange for spc in dct
#277
sjklipp
closed
5 months ago
0
Fix: Don't re-order ChIs after expansion
#276
avcopan
closed
5 months ago
0
Dev
#275
lpratalimaffei
closed
5 months ago
0
Fix: Corrects and comments out non-functional code
#274
avcopan
closed
5 months ago
0
Dev
#273
sjklipp
closed
5 months ago
0
New version
#272
avcopan
closed
6 months ago
0
prompt chains fixes and tests update
#271
lpratalimaffei
closed
6 months ago
0
round to zero easier
#270
snelliott
closed
8 months ago
0
cbh2 fragments had incorrect, extra bond for some rings
#269
snelliott
closed
8 months ago
0
Hfdb changes
#268
sjklipp
closed
8 months ago
0
Dev
#267
snelliott
closed
9 months ago
0
cleaned up cbh code
#266
snelliott
closed
10 months ago
0
Simple test case nearly finishing (breaks in symm factor determination)
#265
avcopan
closed
10 months ago
0
Updates against automol changes
#264
avcopan
closed
10 months ago
0
updates to stereo stuff
#263
cmulvihill
closed
11 months ago
0
Dev
#262
snelliott
closed
1 year ago
0
Dev
#261
snelliott
closed
1 year ago
0
Updates against automol changes
#260
avcopan
closed
1 year ago
0
Updates against changes in automol
#259
avcopan
closed
1 year ago
0
changed warning if canon_enant missing from spc.csv
#258
cmulvihill
closed
1 year ago
0
changed canon_ent defaults to True
#257
cmulvihill
closed
1 year ago
0
more updates to merge and racemize; added no negative A factor option…
#256
cmulvihill
closed
1 year ago
0
Dev
#255
snelliott
closed
1 year ago
0
updates to racemize
#254
cmulvihill
closed
1 year ago
0
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