GunnerLab Stable-MCCE issues

GunnerLab / Stable-MCCE

Stable version of MCCE.

MIT License

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issues

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Updating Chun codes to minimize needs that require user writing permission as to faciliate test cases.

#301 delcck opened 2 weeks ago
0
mcce version installed via conda

#300 mbatgh opened 3 weeks ago
4
Implement torsion energy with old fomular

#299 newbooks closed 1 month ago
1
Issue#296

#298 newbooks closed 1 month ago
0
Issue#288

#297 newbooks closed 1 month ago
0
PBE solver interface template

#296 newbooks closed 1 month ago
0
closes #294

#295 newbooks closed 1 month ago
0
Step 4 reading error on new step 3 output

#294 newbooks closed 1 month ago
0
feat: Add ms_crg_analysis.py to bin/.

#293 CatChenal closed 1 month ago
0
Add ms_crg_analysis.py to bin/

#292 CatChenal closed 1 month ago
0
fix: Indentation error, also docstr.

#291 CatChenal closed 1 month ago
0
Fix ms_analysis.py

#290 CatChenal closed 1 month ago
0
Make MCCE4 Wiki layout

#289 newbooks closed 2 months ago
1
Add option to calculate RXN0 on the fly

#288 newbooks closed 1 month ago
0
Methanol labelled as terminal residue

#287 CatChenal opened 3 months ago
0
Issue#259

#286 newbooks closed 3 months ago
0
fix: Remove quotes around "mcce" so that args.e is used in step1.py.

#285 CatChenal closed 3 months ago
0
step1.py cannot use `-e` option

#284 CatChenal closed 3 months ago
0
Packaged Stable-MCCE is missing required 'scipy'

#283 CatChenal opened 3 months ago
0
Delphi failure

#282 varnold2 opened 5 months ago
7
Scipy needed

#281 CatChenal closed 5 months ago
1
Remove .keys() where uncessary.

#280 CatChenal closed 5 months ago
0
Fix typos

#279 CatChenal closed 5 months ago
0
feat: Add Charge_Microstate class and ancillary functions to ms_analy…

#278 CatChenal closed 5 months ago
0
Add Charge_Microstate class and ancillary functions to ms_analyis.py

#277 CatChenal closed 5 months ago
0
feat: Add sort_microstates method to MSout class.

#276 CatChenal closed 5 months ago
0
Add sort_microstates method to ms_analysis.MSOut class

#275 CatChenal closed 5 months ago
0
docs: Update docstring in ms_analysis.MSout.get_sampled_ms

#274 CatChenal closed 5 months ago
0
Fix function docstring

#273 CatChenal closed 5 months ago
0
ERROR: Mismatch GLU-1A0007_005 and GLU-1A0007_005-56844.898 in NTR01A0001_001.opp

#272 hatem-amer opened 6 months ago
1
fix: MSout sampling method, random; leftover len fn.

#271 CatChenal closed 6 months ago
0
Fix range high in sampling method of ms_analysis.MSout

#270 CatChenal closed 6 months ago
0
fix: MSout.get_sampled_ms with "random" was sampling unique ms.

#269 CatChenal closed 6 months ago
0
fix: Remove sorting from ms_analysis.MSout sampling method.

#268 CatChenal closed 6 months ago
0
Remove sorting from MSout sampling method in Stable_MCCE/bin/ms_analysis.py

#267 CatChenal closed 6 months ago
0
Fortran Error when installing, "$ make" returns "Error: CRAY POINTER attribute conflicts with DIMENSION attribute in ...."

#266 hs280 opened 6 months ago
4
fix: Fix refs to previous Microstates and MS attributes.

#265 CatChenal closed 7 months ago
0
Bugs in revised ms_analysis.py

#264 CatChenal closed 7 months ago
0
feat: Implement sort for Microstate and sampling for MSout.

#263 CatChenal closed 7 months ago
0
Integrate "good to keep" class methods from mcce_dev/src/ms_sampling_to_pdbs.py into Stable_MCCE/bin/ms_analysis.py

#262 CatChenal closed 7 months ago
0
Allow non-standard head3.lst path in ms_analysis.py

#261 CatChenal closed 7 months ago
0
ms_analysis.py tweak to allow for different head3.lst path

#260 CatChenal closed 7 months ago
2
New step3.py design

#259 newbooks closed 1 month ago
0
closes #257

#258 newbooks closed 8 months ago
0
fitpka.py returned popt not defined error when fitting ACL titration curve

#257 newbooks closed 8 months ago
0
Use context manager for all Open statements

#256 CatChenal opened 9 months ago
2
chore: Update .gitignore with additional exclusions.

#255 CatChenal closed 9 months ago
0
added testfmt.py

#254 newbooks closed 10 months ago
0
Issue#252

#253 newbooks closed 11 months ago
0
vdw_pw.py writing opp files too slow

#252 newbooks closed 11 months ago
0