Goodman-lab DP5 issues - Githubissues

Goodman-lab / DP5

Python workflow for DP5 and DP4 analysis of organic molecules

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Convergence in NWChem fails

#92 vegas667 opened 1 month ago
0
Can explain proper working such as specific file working or algorithm used in it

#91 prathamesh-24 closed 8 months ago
0
ConfPrune numpyfication

#90 ruslankotl closed 4 months ago
0
SyntaxError: invalid syntax

#89 jintianyun56 opened 1 year ago
1
qml

#88 jintianyun56 closed 1 year ago
0
some wrong during running DP5

#87 1lingxi1296 opened 1 year ago
0
Rescale_DP5 error

#86 spectroscop opened 1 year ago
0
Can't Processing Proton Spectrum

#85 AmonB opened 1 year ago
0
Streamline Molecular Mechanics

#84 ruslankotl closed 4 months ago
0
Patch 3

#83 ruslankotl closed 1 year ago
0
Patch 4

#82 ruslankotl closed 1 year ago
0
Update PyDP4.py

#81 ruslankotl closed 1 year ago
0
Codebase restructure

#80 EdmundGoodman closed 1 year ago
0
DP4 analysis using NMR descriptor file fails

#79 PeteGierth opened 1 year ago
1
What does 'total_params' represent?

#78 mertyrdkl opened 1 year ago
0
ValueError: negative dimensions are not allowed when processing proton

#77 jproman opened 1 year ago
0
Proton_processing.py problem

#76 xhliu7 closed 1 year ago
1
DFT calculations only with the minimum energy from the conformational search?

#75 jproman opened 1 year ago
0
Update README

#74 ruslankotl closed 1 year ago
0
only carbon spectrum

#73 jkyan007 opened 2 years ago
0
AttributeError: 'str' object has no attribute 'extend'

#72 vas2201 opened 2 years ago
1
AttributeError: 'str' object has no attribute 'decode'. Did you mean: 'encode'?

#71 vas2201 opened 2 years ago
1
PyDP4_GUI Running failed : subprocess.CalledProcessError: Command '/utilities/sdconvert -isd *.sdf -omae *.mae' returned non-zero exit status 127.

#70 quochung2310 opened 2 years ago
1
Error in `python': double free or corruption (!prev)

#69 jproman opened 2 years ago
2
libGL error: MESA-LOADER: failed to open crocus and swrast

#68 quochung2310 closed 2 years ago
3
ModuleNotFoundError: No module named 'matplotlib.backends.backend_qt4agg'

#67 quochung2310 closed 2 years ago
2
Create LICENSE.md

#66 Jonathan-Goodman closed 2 years ago
0
SMARTS Parse Error

#65 BioGavin opened 2 years ago
1
openbabel

#64 flatstik closed 2 years ago
1
something wrong when candidate structure incorporating a"nitrone" group

#63 KPNK opened 2 years ago
0
subprocess.CalledProcessError: Command '/utilities/sdconvert -isd /home/xu/Desktop/AT1_1.sdf -omae /home/xu/Desktop/AT1_1.mae' returned non-zero exit status 127.

#62 vvvvike closed 2 years ago
1
I have encountered some problems, can anyone help me?

#61 LucasHaidar closed 2 years ago
1
Timeouts

#60 flatstik opened 3 years ago
7
Tinker error for ethylbenzene

#59 flatstik closed 2 years ago
4
Implementation request: MOPAC as DFT program?

#58 flatstik closed 3 years ago
2
Problem while running Tinker

#57 flatstik closed 3 years ago
15
Problem with running Macromodel

#56 flatstik closed 3 years ago
3
PyDP4: "no jobs to run"

#55 cfares closed 3 years ago
1
Error during calculating DP5 probabilities

#54 whe280 closed 3 years ago
7
I have encountered some problems, can anyone help me solve them?

#53 minghaoDong opened 3 years ago
1
qml module not found

#52 Alexander-Qi closed 3 years ago
1
thinker hang out long time

#51 letitbezh closed 3 years ago
1
not working with example data

#50 RonghuiZhou closed 3 years ago
8
QbasicTimer : stop : Failed. Possibly trying to stop from a different thread

#49 vmarar closed 3 years ago
16
Tinker

#48 whe280 closed 3 years ago
18
nwchem on multiple processors

#47 wsmts closed 3 years ago
1
openbabel fail

#46 gkxiao closed 4 years ago
9
sdf2tinkerxyz Error

#45 gkxiao closed 4 years ago
1
sdf2tinkerxyz on large molecules

#44 zjp closed 2 years ago
7
DP4-AI on Computational Clusters

#43 zjp closed 4 years ago
1