Goodman-lab DP5 issues - Githubissues

Goodman-lab / DP5

Python workflow for DP5 and DP4 analysis of organic molecules

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calculating 1H J-coupling constants

#42 danny305 closed 4 years ago
1
Add sdf2tinkerxyz compiled for macOS; automatically detect platform

#41 zjp closed 1 week ago
3
NWChem.py line 242 typo - Populating NMROutputFiles instead of OptOutputFiles.

#40 danny305 closed 4 years ago
6
Enforce DRY in InchiGen.py

#39 zjp closed 1 week ago
5
Rework NWChem targets and how globbing detects NWChem inputs

#38 zjp closed 1 week ago
3
Automatically interact with Tinker prompts. (Companion to Issue #36)

#37 zjp closed 3 years ago
1
Freeze on Tinker

#36 zjp closed 3 years ago
2
Change parsing method for /params/mmff.prm to be more pythonic.

#35 zjp closed 4 years ago
2
Move settings.cfg to settings.example

#34 zjp closed 4 years ago
1
Tinker

#33 zjp closed 4 years ago
2
nwchem error

#32 BioPyth closed 4 years ago
3
TypeError: unsupported operand type(s) for +: 'PosixPath' and 'str'

#31 edailing closed 4 years ago
7
subprocess.CalledProcessError: Command '/root/opt/gaussian/g16/g16 < ./spectrum/struct/S-3dstructure1ginp001.com > ./spectrum/struct/S-3dstructure1ginp001.out' returned non-zero exit status 2.

#30 WeiYongqiang55 closed 4 years ago
1
FileNotFoundError: [Errno 2] No such file or directory: './spectrum/struct/S-3dstructure1ginp001.com'

#29 WeiYongqiang55 closed 4 years ago
2
UnboundLocalError: local variable 'labels' referenced before assignment

#28 WeiYongqiang55 closed 4 years ago
1
UnboundLocalError: local variable 'atoms' referenced before assignment

#27 WeiYongqiang55 closed 4 years ago
1
TypeError: unsupported operand type(s) for &: 'NoneType' and 'str'

#26 WeiYongqiang55 closed 4 years ago
1
AttributeError: module 'os' has no attribute 'copy'

#25 WeiYongqiang55 closed 4 years ago
2
AttributeError: 'PyDP4WorkerObject' object has no attribute 'log_file'

#24 WeiYongqiang55 closed 4 years ago
5
g16 returned non-zero exit status 139

#23 WeiYongqiang55 closed 4 years ago
7
bmin returned non-zero exit status 126

#22 youngbee12 closed 4 years ago
18
NWChem no jobs to run

#21 AmonB closed 4 years ago
10
could you tell me more details about what type of folders can be added?

#20 kkBecky closed 4 years ago
25
Installing the DP4-AI GUI on Windows for a less-experienced user

#19 usmanhs closed 4 years ago
13
Clarify some status reporting messages on program launch.

#18 zjp closed 4 years ago
0
What type of file should I import？Can you give some examples？

#17 youngbee12 closed 4 years ago
1
Fix reference-before-assignment bug in the case of a molecule with no diastereomers

#16 zjp closed 4 years ago
3
Make GUI executable without calling Python

#15 zjp closed 4 years ago
1
Fix typo in string that reports source file to user.

#14 zjp closed 4 years ago
1
Only prepend path to filename if the user has not supplied a filepath

#13 zjp closed 4 years ago
4
Issue calling GUI

#12 merkdfb closed 4 years ago
8
Boost.Python.Argument.Error

#11 darose93 closed 4 years ago
4
Improves support for Windows and Python3

#10 dcambie closed 4 years ago
2
UnboundLocalError: local variable 'labels' referenced before assignment

#9 L3ul closed 4 years ago
2
OSError: Bad input file /home/l3ul/Downloads/dp4/AT1_.sdf

#8 L3ul closed 4 years ago
7
the Gaussian version

#7 ccyx1997 closed 4 years ago
1
Request for a standard file

#6 sevenup233 closed 4 years ago
1
Request for a right file

#5 sevenup233 closed 4 years ago
0
Error during import 'openbabel._openbabel'

#4 CRZYMN closed 4 years ago
2
IndexError: list index out of range

#3 danny305 closed 4 years ago
3
Gaussian Output format

#2 lmochem11 closed 5 years ago
1
README might need updating

#1 matthiaslein closed 4 years ago
1