Opened 3 years ago

Closed 3 years ago

#7854 closed defect (fixed)

Error opening ORCA file: KeyError: 'multiplicity'

Reported by: klmcguire@… Owned by: Tony Schaefer
Priority: normal Milestone:
Component: Third Party Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description 

The following bug report has been submitted:
Platform:        Windows-10-10.0.19043
ChimeraX Version: 1.5rc202210140205 (2022-10-14 02:05:18 UTC)
Description
Trying to open an ORCA output file to view orbitals, but keeps giving the error: KeyError Muliplicity.

Log:
UCSF ChimeraX version: 1.5rc202210140205 (2022-10-14)  
© 2016-2022 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> open C:/Users/kierr/Documents/test.out

Summary of feedback from opening C:/Users/kierr/Documents/test.out  
---  
error | unable to open test.out  
  
Traceback (most recent call last):  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\dialog.py", line 162, in _qt_safe  
run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + (""  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\run.py", line 38, in run  
results = command.run(text, log=log, return_json=return_json)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 118, in cmd_open  
models = Command(session, registry=registry).run(provider_cmd_text,
log=log)[0]  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 193, in provider_open  
models, status = collated_open(session, None, [data], data_format,
_add_models,  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 457, in collated_open  
return remember_data_format()  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 428, in remember_data_format  
models, status = func(*func_args, **func_kw)  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\\__init__.py", line 431, in open  
return open_aarontools(  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 40, in open_aarontools  
raise e  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 32, in open_aarontools  
fr = FileReader(  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 1012, in __init__  
self.read_orca_out(f, get_all, just_geom)  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2009, in read_orca_out  
if self.other["multiplicity"] != 1:  
KeyError: 'multiplicity'  
  
KeyError: 'multiplicity'  
  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2009, in read_orca_out  
if self.other["multiplicity"] != 1:  
  
See log for complete Python traceback.  
  

> open C:/Users/kierr/Documents/test.out

Summary of feedback from opening C:/Users/kierr/Documents/test.out  
---  
error | unable to open test.out  
  
Traceback (most recent call last):  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\dialog.py", line 162, in _qt_safe  
run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + (""  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\run.py", line 38, in run  
results = command.run(text, log=log, return_json=return_json)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 118, in cmd_open  
models = Command(session, registry=registry).run(provider_cmd_text,
log=log)[0]  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 193, in provider_open  
models, status = collated_open(session, None, [data], data_format,
_add_models,  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 457, in collated_open  
return remember_data_format()  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 428, in remember_data_format  
models, status = func(*func_args, **func_kw)  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\\__init__.py", line 431, in open  
return open_aarontools(  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 40, in open_aarontools  
raise e  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 32, in open_aarontools  
fr = FileReader(  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 1012, in __init__  
self.read_orca_out(f, get_all, just_geom)  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2009, in read_orca_out  
if self.other["multiplicity"] != 1:  
KeyError: 'multiplicity'  
  
KeyError: 'multiplicity'  
  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2009, in read_orca_out  
if self.other["multiplicity"] != 1:  
  
See log for complete Python traceback.  
  

> open C:/Users/kierr/Documents/test.orca

Unrecognized file suffix '.orca'  

> open C:/Users/kierr/Documents/test.out

Summary of feedback from opening C:/Users/kierr/Documents/test.out  
---  
error | unable to open test.out  
  
Traceback (most recent call last):  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\dialog.py", line 162, in _qt_safe  
run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + (""  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\run.py", line 38, in run  
results = command.run(text, log=log, return_json=return_json)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 118, in cmd_open  
models = Command(session, registry=registry).run(provider_cmd_text,
log=log)[0]  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 193, in provider_open  
models, status = collated_open(session, None, [data], data_format,
_add_models,  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 457, in collated_open  
return remember_data_format()  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 428, in remember_data_format  
models, status = func(*func_args, **func_kw)  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\\__init__.py", line 431, in open  
return open_aarontools(  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 40, in open_aarontools  
raise e  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 32, in open_aarontools  
fr = FileReader(  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 1012, in __init__  
self.read_orca_out(f, get_all, just_geom)  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2009, in read_orca_out  
if self.other["multiplicity"] != 1:  
KeyError: 'multiplicity'  
  
KeyError: 'multiplicity'  
  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2009, in read_orca_out  
if self.other["multiplicity"] != 1:  
  
See log for complete Python traceback.  
  

> open C:/Users/kierr/Documents/test.out

Summary of feedback from opening C:/Users/kierr/Documents/test.out  
---  
error | unable to open test.out  
  
Traceback (most recent call last):  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\dialog.py", line 162, in _qt_safe  
run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + (""  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\run.py", line 38, in run  
results = command.run(text, log=log, return_json=return_json)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 118, in cmd_open  
models = Command(session, registry=registry).run(provider_cmd_text,
log=log)[0]  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 193, in provider_open  
models, status = collated_open(session, None, [data], data_format,
_add_models,  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 457, in collated_open  
return remember_data_format()  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 428, in remember_data_format  
models, status = func(*func_args, **func_kw)  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\\__init__.py", line 431, in open  
return open_aarontools(  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 40, in open_aarontools  
raise e  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 32, in open_aarontools  
fr = FileReader(  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 1012, in __init__  
self.read_orca_out(f, get_all, just_geom)  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2009, in read_orca_out  
if self.other["multiplicity"] != 1:  
KeyError: 'multiplicity'  
  
KeyError: 'multiplicity'  
  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2009, in read_orca_out  
if self.other["multiplicity"] != 1:  
  
See log for complete Python traceback.  
  

> open C:/Users/kierr/Documents/O2_3.out.orc

Unrecognized file suffix '.orc'  

> open C:/Users/kierr/Documents/O2_3.out

Summary of feedback from opening C:/Users/kierr/Documents/O2_3.out  
---  
error | unable to open O2_3.out  
  
Traceback (most recent call last):  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\dialog.py", line 162, in _qt_safe  
run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + (""  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\run.py", line 38, in run  
results = command.run(text, log=log, return_json=return_json)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 118, in cmd_open  
models = Command(session, registry=registry).run(provider_cmd_text,
log=log)[0]  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 193, in provider_open  
models, status = collated_open(session, None, [data], data_format,
_add_models,  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 457, in collated_open  
return remember_data_format()  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 428, in remember_data_format  
models, status = func(*func_args, **func_kw)  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\\__init__.py", line 431, in open  
return open_aarontools(  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 40, in open_aarontools  
raise e  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 32, in open_aarontools  
fr = FileReader(  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 1012, in __init__  
self.read_orca_out(f, get_all, just_geom)  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2009, in read_orca_out  
if self.other["multiplicity"] != 1:  
KeyError: 'multiplicity'  
  
KeyError: 'multiplicity'  
  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2009, in read_orca_out  
if self.other["multiplicity"] != 1:  
  
See log for complete Python traceback.  
  

> open C:/Users/kierr/Documents/O2_3.out

Summary of feedback from opening C:/Users/kierr/Documents/O2_3.out  
---  
error | unable to open O2_3.out  
  
Traceback (most recent call last):  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\dialog.py", line 162, in _qt_safe  
run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + (""  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\run.py", line 38, in run  
results = command.run(text, log=log, return_json=return_json)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 118, in cmd_open  
models = Command(session, registry=registry).run(provider_cmd_text,
log=log)[0]  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 193, in provider_open  
models, status = collated_open(session, None, [data], data_format,
_add_models,  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 457, in collated_open  
return remember_data_format()  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 428, in remember_data_format  
models, status = func(*func_args, **func_kw)  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\\__init__.py", line 431, in open  
return open_aarontools(  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 40, in open_aarontools  
raise e  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 32, in open_aarontools  
fr = FileReader(  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 1012, in __init__  
self.read_orca_out(f, get_all, just_geom)  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2009, in read_orca_out  
if self.other["multiplicity"] != 1:  
KeyError: 'multiplicity'  
  
KeyError: 'multiplicity'  
  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2009, in read_orca_out  
if self.other["multiplicity"] != 1:  
  
See log for complete Python traceback.  
  

> open C:/Users/kierr/Documents/test.out

Summary of feedback from opening C:/Users/kierr/Documents/test.out  
---  
error | unable to open test.out  
  
Traceback (most recent call last):  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\dialog.py", line 162, in _qt_safe  
run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + (""  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\run.py", line 38, in run  
results = command.run(text, log=log, return_json=return_json)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 118, in cmd_open  
models = Command(session, registry=registry).run(provider_cmd_text,
log=log)[0]  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 193, in provider_open  
models, status = collated_open(session, None, [data], data_format,
_add_models,  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 457, in collated_open  
return remember_data_format()  
File "C:\Program Files\ChimeraX\bin\lib\site-
packages\chimerax\open_command\cmd.py", line 428, in remember_data_format  
models, status = func(*func_args, **func_kw)  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\\__init__.py", line 431, in open  
return open_aarontools(  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 40, in open_aarontools  
raise e  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 32, in open_aarontools  
fr = FileReader(  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 1012, in __init__  
self.read_orca_out(f, get_all, just_geom)  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2009, in read_orca_out  
if self.other["multiplicity"] != 1:  
KeyError: 'multiplicity'  
  
KeyError: 'multiplicity'  
  
File "C:\Users\kierr\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2009, in read_orca_out  
if self.other["multiplicity"] != 1:  
  
See log for complete Python traceback.  
  




OpenGL version: 3.3.0 NVIDIA 512.59
OpenGL renderer: NVIDIA GeForce GTX 1080 Ti/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation

Python: 3.9.11
Locale: en_US.cp1252
Qt version: PyQt6 6.3.1, Qt 6.3.1
Qt runtime version: 6.3.2
Qt platform: windows

Manufacturer: ASUS
Model: All Series
OS: Microsoft Windows 10 Home (Build 19043)
Memory: 34,292,613,120
MaxProcessMemory: 137,438,953,344
CPU: 4 Intel(R) Core(TM) i5-4690K CPU @ 3.50GHz
OSLanguage: en-US

Installed Packages:
    alabaster: 0.7.12
    appdirs: 1.4.4
    asttokens: 2.0.8
    Babel: 2.10.3
    backcall: 0.2.0
    blockdiag: 3.0.0
    build: 0.8.0
    certifi: 2022.9.24
    cftime: 1.6.2
    charset-normalizer: 2.1.1
    ChimeraX-AddCharge: 1.4
    ChimeraX-AddH: 2.2
    ChimeraX-AlignmentAlgorithms: 2.0
    ChimeraX-AlignmentHdrs: 3.2.1
    ChimeraX-AlignmentMatrices: 2.0
    ChimeraX-Alignments: 2.6
    ChimeraX-AlphaFold: 1.0
    ChimeraX-AltlocExplorer: 1.0.3
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Arrays: 1.0
    ChimeraX-Atomic: 1.41.4
    ChimeraX-AtomicLibrary: 8.0.2
    ChimeraX-AtomSearch: 2.0.1
    ChimeraX-AxesPlanes: 2.3
    ChimeraX-BasicActions: 1.1.2
    ChimeraX-BILD: 1.0
    ChimeraX-BlastProtein: 2.1.2
    ChimeraX-BondRot: 2.0.1
    ChimeraX-BugReporter: 1.0.1
    ChimeraX-BuildStructure: 2.7.1
    ChimeraX-Bumps: 1.0
    ChimeraX-BundleBuilder: 1.2
    ChimeraX-ButtonPanel: 1.0.1
    ChimeraX-CageBuilder: 1.0.1
    ChimeraX-CellPack: 1.0
    ChimeraX-Centroids: 1.3.1
    ChimeraX-ChangeChains: 1.0.2
    ChimeraX-CheckWaters: 1.3
    ChimeraX-ChemGroup: 2.0
    ChimeraX-Clashes: 2.2.4
    ChimeraX-ColorActions: 1.0.3
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.5.2
    ChimeraX-CommandLine: 1.2.4
    ChimeraX-ConnectStructure: 2.0.1
    ChimeraX-Contacts: 1.0.1
    ChimeraX-Core: 1.5rc202210140205
    ChimeraX-CoreFormats: 1.1
    ChimeraX-coulombic: 1.3.2
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0.1
    ChimeraX-DataFormats: 1.2.2
    ChimeraX-Dicom: 1.1
    ChimeraX-DistMonitor: 1.3
    ChimeraX-DockPrep: 1.0
    ChimeraX-Dssp: 2.0
    ChimeraX-EMDB-SFF: 1.0
    ChimeraX-ExperimentalCommands: 1.0
    ChimeraX-FileHistory: 1.0.1
    ChimeraX-FunctionKey: 1.0.1
    ChimeraX-Geometry: 1.2
    ChimeraX-gltf: 1.0
    ChimeraX-Graphics: 1.1
    ChimeraX-Hbonds: 2.4
    ChimeraX-Help: 1.2.1
    ChimeraX-HKCage: 1.3
    ChimeraX-IHM: 1.1
    ChimeraX-ImageFormats: 1.2
    ChimeraX-IMOD: 1.0
    ChimeraX-IO: 1.0.1
    ChimeraX-ItemsInspection: 1.0.1
    ChimeraX-Label: 1.1.7
    ChimeraX-ListInfo: 1.1.1
    ChimeraX-Log: 1.1.5
    ChimeraX-LookingGlass: 1.1
    ChimeraX-Maestro: 1.8.2
    ChimeraX-Map: 1.1.1
    ChimeraX-MapData: 2.0
    ChimeraX-MapEraser: 1.0.1
    ChimeraX-MapFilter: 2.0
    ChimeraX-MapFit: 2.0
    ChimeraX-MapSeries: 2.1.1
    ChimeraX-Markers: 1.0.1
    ChimeraX-Mask: 1.0.1
    ChimeraX-MatchMaker: 2.0.9
    ChimeraX-MDcrds: 2.6
    ChimeraX-MedicalToolbar: 1.0.2
    ChimeraX-Meeting: 1.0.1
    ChimeraX-MLP: 1.1
    ChimeraX-mmCIF: 2.8
    ChimeraX-MMTF: 2.2
    ChimeraX-Modeller: 1.5.6
    ChimeraX-ModelPanel: 1.3.6
    ChimeraX-ModelSeries: 1.0.1
    ChimeraX-Mol2: 2.0
    ChimeraX-Mole: 1.0
    ChimeraX-Morph: 1.0.1
    ChimeraX-MouseModes: 1.1.1
    ChimeraX-Movie: 1.0
    ChimeraX-Neuron: 1.0
    ChimeraX-Nucleotides: 2.0.3
    ChimeraX-OpenCommand: 1.9.1
    ChimeraX-PDB: 2.6.8
    ChimeraX-PDBBio: 1.0
    ChimeraX-PDBLibrary: 1.0.2
    ChimeraX-PDBMatrices: 1.0
    ChimeraX-PickBlobs: 1.0.1
    ChimeraX-Positions: 1.0
    ChimeraX-PresetMgr: 1.1
    ChimeraX-PubChem: 2.1
    ChimeraX-ReadPbonds: 1.0.1
    ChimeraX-Registration: 1.1.1
    ChimeraX-RemoteControl: 1.0
    ChimeraX-RenumberResidues: 1.1
    ChimeraX-ResidueFit: 1.0.1
    ChimeraX-RestServer: 1.1
    ChimeraX-RNALayout: 1.0
    ChimeraX-RotamerLibMgr: 2.0.1
    ChimeraX-RotamerLibsDunbrack: 2.0
    ChimeraX-RotamerLibsDynameomics: 2.0
    ChimeraX-RotamerLibsRichardson: 2.0
    ChimeraX-SaveCommand: 1.5.1
    ChimeraX-SchemeMgr: 1.0
    ChimeraX-SDF: 2.0
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0
    ChimeraX-SelInspector: 1.0
    ChimeraX-SeqView: 2.7.2
    ChimeraX-Shape: 1.0.1
    ChimeraX-Shell: 1.0.1
    ChimeraX-Shortcuts: 1.1.1
    ChimeraX-ShowSequences: 1.0.1
    ChimeraX-SideView: 1.0.1
    ChimeraX-Smiles: 2.1
    ChimeraX-SmoothLines: 1.0
    ChimeraX-SpaceNavigator: 1.0
    ChimeraX-StdCommands: 1.10
    ChimeraX-STL: 1.0
    ChimeraX-Storm: 1.0
    ChimeraX-StructMeasure: 1.1
    ChimeraX-Struts: 1.0.1
    ChimeraX-Surface: 1.0
    ChimeraX-SwapAA: 2.0.1
    ChimeraX-SwapRes: 2.1.3
    ChimeraX-TapeMeasure: 1.0
    ChimeraX-Test: 1.0
    ChimeraX-Toolbar: 1.1.2
    ChimeraX-ToolshedUtils: 1.2.1
    ChimeraX-Tug: 1.0.1
    ChimeraX-UI: 1.24.2
    ChimeraX-uniprot: 2.2.1
    ChimeraX-UnitCell: 1.0.1
    ChimeraX-ViewDockX: 1.1.3
    ChimeraX-VIPERdb: 1.0
    ChimeraX-Vive: 1.1
    ChimeraX-VolumeMenu: 1.0.1
    ChimeraX-VTK: 1.0
    ChimeraX-WavefrontOBJ: 1.0
    ChimeraX-WebCam: 1.0.1
    ChimeraX-WebServices: 1.1.0
    ChimeraX-Zone: 1.0.1
    colorama: 0.4.5
    comtypes: 1.1.10
    cxservices: 1.2
    cycler: 0.11.0
    Cython: 0.29.32
    debugpy: 1.6.3
    decorator: 5.1.1
    docutils: 0.19
    entrypoints: 0.4
    executing: 1.1.1
    filelock: 3.7.1
    fonttools: 4.37.4
    funcparserlib: 1.0.0
    grako: 3.16.5
    h5py: 3.7.0
    html2text: 2020.1.16
    idna: 3.4
    ihm: 0.33
    imagecodecs: 2022.7.31
    imagesize: 1.4.1
    importlib-metadata: 5.0.0
    ipykernel: 6.15.3
    ipython: 8.4.0
    ipython-genutils: 0.2.0
    jedi: 0.18.1
    Jinja2: 3.1.2
    jupyter-client: 7.3.4
    jupyter-core: 4.11.1
    kiwisolver: 1.4.4
    line-profiler: 3.5.1
    lxml: 4.9.1
    lz4: 4.0.2
    MarkupSafe: 2.1.1
    matplotlib: 3.5.2
    matplotlib-inline: 0.1.6
    msgpack: 1.0.4
    nest-asyncio: 1.5.6
    netCDF4: 1.6.0
    networkx: 2.8.5
    numexpr: 2.8.3
    numpy: 1.23.1
    openvr: 1.23.701
    packaging: 21.3
    ParmEd: 3.4.3
    parso: 0.8.3
    pep517: 0.13.0
    pickleshare: 0.7.5
    Pillow: 9.2.0
    pip: 22.2.2
    pkginfo: 1.8.3
    prompt-toolkit: 3.0.31
    psutil: 5.9.1
    pure-eval: 0.2.2
    pycollada: 0.7.2
    pydicom: 2.3.0
    Pygments: 2.12.0
    PyOpenGL: 3.1.5
    PyOpenGL-accelerate: 3.1.5
    pyparsing: 3.0.9
    PyQt6-commercial: 6.3.1
    PyQt6-Qt6: 6.3.2
    PyQt6-sip: 13.4.0
    PyQt6-WebEngine-commercial: 6.3.1
    PyQt6-WebEngine-Qt6: 6.3.2
    python-dateutil: 2.8.2
    pytz: 2022.4
    pywin32: 303
    pyzmq: 24.0.1
    qtconsole: 5.3.1
    QtPy: 2.2.1
    RandomWords: 0.4.0
    requests: 2.28.1
    scipy: 1.9.0
    Send2Trash: 1.8.0
    SEQCROW: 1.5.7
    setuptools: 65.1.1
    sfftk-rw: 0.7.2
    six: 1.16.0
    snowballstemmer: 2.2.0
    sortedcontainers: 2.4.0
    Sphinx: 5.1.1
    sphinx-autodoc-typehints: 1.19.1
    sphinxcontrib-applehelp: 1.0.2
    sphinxcontrib-blockdiag: 3.0.0
    sphinxcontrib-devhelp: 1.0.2
    sphinxcontrib-htmlhelp: 2.0.0
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    sphinxcontrib-serializinghtml: 1.1.5
    stack-data: 0.5.1
    tables: 3.7.0
    tifffile: 2022.7.31
    tinyarray: 1.2.4
    tomli: 2.0.1
    tornado: 6.2
    traitlets: 5.3.0
    urllib3: 1.26.12
    wcwidth: 0.2.5
    webcolors: 1.12
    wheel: 0.37.1
    wheel-filename: 1.4.1
    WMI: 1.5.1
    zipp: 3.9.0
File attachment: test.out

test.out​

Attachments (1)

test.out​ (96.0 KB ) - added by klmcguire@… 3 years ago.
Added by email2trac

Download all attachments as: .zip

Change History (7)

by klmcguire@…, 3 years ago

Attachment: test.out​ added

Added by email2trac

comment:1 by Eric Pettersen, 3 years ago

Component: Unassigned → Third Party
Owner: set to Tony Schaefer
Platform: → all
Project: → ChimeraX
Status: new → assigned
Summary: ChimeraX bug report submission → Error opening ORCA file: KeyError: 'multiplicity'

Reported by Dr. Kelly McGuire

in reply to:  3 comment:2 by Tony Schaefer, 3 years ago 

Dr. McGuire,

We haven't done much testing with anything older than ORCA 4.2. I've uploaded a version that at least works with this file to GitHub: https://github.com/QChASM/SEQCROW/tree/dev. If you test that out, let me know if you run into other issues. There's instructions for how to install SEQCROW from a .whl file if you scroll down on the GitHub page. I'll update the version on the ChimeraX Toolshed in a bit.

Best,

Tony

________________________________
From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
Sent: Monday, October 24, 2022 12:31 PM
Cc: klmcguire@ucsd.edu <klmcguire@ucsd.edu>; Anthony James Schaefer <tony.schaefer@uga.edu>
Subject: Re: [ChimeraX] #7854: Error opening ORCA file: KeyError: 'multiplicity' (was: ChimeraX bug report submission)

[EXTERNAL SENDER - PROCEED CAUTIOUSLY]


#7854: Error opening ORCA file: KeyError: 'multiplicity'
----------------------------------+---------------------------
          Reporter:  klmcguire@…  |      Owner:  Tony Schaefer
              Type:  defect       |     Status:  assigned
          Priority:  normal       |  Milestone:
         Component:  Third Party  |    Version:
        Resolution:               |   Keywords:
        Blocked By:               |   Blocking:
Notify when closed:               |   Platform:  all
           Project:  ChimeraX     |
----------------------------------+---------------------------
Changes (by pett):

 * status:  new => assigned
 * component:  Unassigned => Third Party
 * project:   => ChimeraX
 * platform:   => all
 * owner:  (none) => Tony Schaefer


Comment:

 Reported by Dr. Kelly McGuire

--
Ticket URL: <https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/7854#comment:1>
ChimeraX <https://www.rbvi.ucsf.edu/chimerax/>
ChimeraX Issue Tracker

in reply to:  4 ; comment:3 by klmcguire@…, 3 years ago 

This is actually ORCA 5.0.3.  I changed the version number in the file manually so it would open in VMD.

Dr. Kelly McGuire
Herzik Lab - Postdoc
Chemistry/Biochemistry Department
Natural Science Building, 4104A, 4106A, 4017
________________________________
From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
Sent: Monday, October 24, 2022 10:40 AM
To: Mcguire, Kelly <klmcguire@UCSD.EDU>; tony.schaefer@uga.edu <tony.schaefer@uga.edu>
Subject: Re: [ChimeraX] #7854: Error opening ORCA file: KeyError: 'multiplicity'

#7854: Error opening ORCA file: KeyError: 'multiplicity'
----------------------------------+---------------------------
          Reporter:  klmcguire@…  |      Owner:  Tony Schaefer
              Type:  defect       |     Status:  assigned
          Priority:  normal       |  Milestone:
         Component:  Third Party  |    Version:
        Resolution:               |   Keywords:
        Blocked By:               |   Blocking:
Notify when closed:               |   Platform:  all
           Project:  ChimeraX     |
----------------------------------+---------------------------

Comment (by Tony Schaefer):

 {{{
 Dr. McGuire,

 We haven't done much testing with anything older than ORCA 4.2. I've
 uploaded a version that at least works with this file to GitHub:
 https://urldefense.com/v3/__https://github.com/QChASM/SEQCROW/tree/dev__;!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZyVLujZWw$  . If you test that out, let me
 know if you run into other issues. There's instructions for how to install
 SEQCROW from a .whl file if you scroll down on the GitHub page. I'll
 update the version on the ChimeraX Toolshed in a bit.

 Best,

 Tony

 ________________________________
 From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
 Sent: Monday, October 24, 2022 12:31 PM
 Cc: klmcguire@ucsd.edu <klmcguire@ucsd.edu>; Anthony James Schaefer
 <tony.schaefer@uga.edu>
 Subject: Re: [ChimeraX] #7854: Error opening ORCA file: KeyError:
 'multiplicity' (was: ChimeraX bug report submission)

 [EXTERNAL SENDER - PROCEED CAUTIOUSLY]


 #7854: Error opening ORCA file: KeyError: 'multiplicity'
 ----------------------------------+---------------------------
           Reporter:  klmcguire@…  |      Owner:  Tony Schaefer
               Type:  defect       |     Status:  assigned
           Priority:  normal       |  Milestone:
          Component:  Third Party  |    Version:
         Resolution:               |   Keywords:
         Blocked By:               |   Blocking:
 Notify when closed:               |   Platform:  all
            Project:  ChimeraX     |
 ----------------------------------+---------------------------
 Changes (by pett):

  * status:  new => assigned
  * component:  Unassigned => Third Party
  * project:   => ChimeraX
  * platform:   => all
  * owner:  (none) => Tony Schaefer


 Comment:

  Reported by Dr. Kelly McGuire

 --
 Ticket URL:
 <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/7854*comment:1__;Iw!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZx7IDzgmg$  >
 ChimeraX <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/chimerax/__;!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZy1maEadw$  >
 ChimeraX Issue Tracker
 }}}

--
Ticket URL: <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/7854*comment:2__;Iw!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZzK2-wWGQ$  >
ChimeraX <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/chimerax/__;!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZy1maEadw$  >
ChimeraX Issue Tracker

in reply to:  5 ; comment:4 by Tony Schaefer, 3 years ago 

Alright, it looks like using "%output PrintLevel mini" suppresses printing the multiplicity before ORCA starts the SCF. The multiplicity is used to determine if we need to parse alpha and beta orbitals separately. The version I uploaded to GitHub should read the multiplicity from the %coords block in the input file.

Tony
________________________________
From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
Sent: Monday, October 24, 2022 1:42 PM
To: klmcguire@ucsd.edu <klmcguire@ucsd.edu>; Anthony James Schaefer <tony.schaefer@uga.edu>
Subject: Re: [ChimeraX] #7854: Error opening ORCA file: KeyError: 'multiplicity'

[EXTERNAL SENDER - PROCEED CAUTIOUSLY]


#7854: Error opening ORCA file: KeyError: 'multiplicity'
----------------------------------+---------------------------
          Reporter:  klmcguire@…  |      Owner:  Tony Schaefer
              Type:  defect       |     Status:  assigned
          Priority:  normal       |  Milestone:
         Component:  Third Party  |    Version:
        Resolution:               |   Keywords:
        Blocked By:               |   Blocking:
Notify when closed:               |   Platform:  all
           Project:  ChimeraX     |
----------------------------------+---------------------------

Comment (by klmcguire@…):

 {{{
 This is actually ORCA 5.0.3.  I changed the version number in the file
 manually so it would open in VMD.

 Dr. Kelly McGuire
 Herzik Lab - Postdoc
 Chemistry/Biochemistry Department
 Natural Science Building, 4104A, 4106A, 4017
 ________________________________
 From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
 Sent: Monday, October 24, 2022 10:40 AM
 To: Mcguire, Kelly <klmcguire@UCSD.EDU>; tony.schaefer@uga.edu
 <tony.schaefer@uga.edu>
 Subject: Re: [ChimeraX] #7854: Error opening ORCA file: KeyError:
 'multiplicity'

 #7854: Error opening ORCA file: KeyError: 'multiplicity'
 ----------------------------------+---------------------------
           Reporter:  klmcguire@…  |      Owner:  Tony Schaefer
               Type:  defect       |     Status:  assigned
           Priority:  normal       |  Milestone:
          Component:  Third Party  |    Version:
         Resolution:               |   Keywords:
         Blocked By:               |   Blocking:
 Notify when closed:               |   Platform:  all
            Project:  ChimeraX     |
 ----------------------------------+---------------------------

 Comment (by Tony Schaefer):

  {{{
  Dr. McGuire,

  We haven't done much testing with anything older than ORCA 4.2. I've
  uploaded a version that at least works with this file to GitHub:
 https://urldefense.com/v3/__https://github.com/QChASM/SEQCROW/tree/dev__;!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZyVLujZWw$
 . If you test that out, let me
  know if you run into other issues. There's instructions for how to
 install
  SEQCROW from a .whl file if you scroll down on the GitHub page. I'll
  update the version on the ChimeraX Toolshed in a bit.

  Best,

  Tony

  ________________________________
  From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
  Sent: Monday, October 24, 2022 12:31 PM
  Cc: klmcguire@ucsd.edu <klmcguire@ucsd.edu>; Anthony James Schaefer
  <tony.schaefer@uga.edu>
  Subject: Re: [ChimeraX] #7854: Error opening ORCA file: KeyError:
  'multiplicity' (was: ChimeraX bug report submission)

  [EXTERNAL SENDER - PROCEED CAUTIOUSLY]


  #7854: Error opening ORCA file: KeyError: 'multiplicity'
  ----------------------------------+---------------------------
            Reporter:  klmcguire@…  |      Owner:  Tony Schaefer
                Type:  defect       |     Status:  assigned
            Priority:  normal       |  Milestone:
           Component:  Third Party  |    Version:
          Resolution:               |   Keywords:
          Blocked By:               |   Blocking:
  Notify when closed:               |   Platform:  all
             Project:  ChimeraX     |
  ----------------------------------+---------------------------
  Changes (by pett):

   * status:  new => assigned
   * component:  Unassigned => Third Party
   * project:   => ChimeraX
   * platform:   => all
   * owner:  (none) => Tony Schaefer


  Comment:

   Reported by Dr. Kelly McGuire

  --
  Ticket URL:
 <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/7854*comment:1__;Iw!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZx7IDzgmg$
 >
  ChimeraX
 <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/chimerax/__;!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZy1maEadw$
 >
  ChimeraX Issue Tracker
  }}}

 --
 Ticket URL:
 <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/7854*comment:2__;Iw!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZzK2-wWGQ$
 >
 ChimeraX
 <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/chimerax/__;!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZy1maEadw$
 >
 ChimeraX Issue Tracker
 }}}

--
Ticket URL: <https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/7854#comment:3>
ChimeraX <https://www.rbvi.ucsf.edu/chimerax/>
ChimeraX Issue Tracker

in reply to:  6 ; comment:5 by klmcguire@…, 3 years ago 

Yep that Github version fixed the problem, thanks!

Dr. Kelly McGuire
Herzik Lab - Postdoc
Chemistry/Biochemistry Department
Natural Science Building, 4104A, 4106A, 4017
________________________________
From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
Sent: Monday, October 24, 2022 10:58 AM
To: Mcguire, Kelly <klmcguire@UCSD.EDU>; tony.schaefer@uga.edu <tony.schaefer@uga.edu>
Subject: Re: [ChimeraX] #7854: Error opening ORCA file: KeyError: 'multiplicity'

#7854: Error opening ORCA file: KeyError: 'multiplicity'
----------------------------------+---------------------------
          Reporter:  klmcguire@…  |      Owner:  Tony Schaefer
              Type:  defect       |     Status:  assigned
          Priority:  normal       |  Milestone:
         Component:  Third Party  |    Version:
        Resolution:               |   Keywords:
        Blocked By:               |   Blocking:
Notify when closed:               |   Platform:  all
           Project:  ChimeraX     |
----------------------------------+---------------------------

Comment (by Tony Schaefer):

 {{{
 Alright, it looks like using "%output PrintLevel mini" suppresses printing
 the multiplicity before ORCA starts the SCF. The multiplicity is used to
 determine if we need to parse alpha and beta orbitals separately. The
 version I uploaded to GitHub should read the multiplicity from the %coords
 block in the input file.

 Tony
 ________________________________
 From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
 Sent: Monday, October 24, 2022 1:42 PM
 To: klmcguire@ucsd.edu <klmcguire@ucsd.edu>; Anthony James Schaefer
 <tony.schaefer@uga.edu>
 Subject: Re: [ChimeraX] #7854: Error opening ORCA file: KeyError:
 'multiplicity'

 [EXTERNAL SENDER - PROCEED CAUTIOUSLY]


 #7854: Error opening ORCA file: KeyError: 'multiplicity'
 ----------------------------------+---------------------------
           Reporter:  klmcguire@…  |      Owner:  Tony Schaefer
               Type:  defect       |     Status:  assigned
           Priority:  normal       |  Milestone:
          Component:  Third Party  |    Version:
         Resolution:               |   Keywords:
         Blocked By:               |   Blocking:
 Notify when closed:               |   Platform:  all
            Project:  ChimeraX     |
 ----------------------------------+---------------------------

 Comment (by klmcguire@…):

  {{{
  This is actually ORCA 5.0.3.  I changed the version number in the file
  manually so it would open in VMD.

  Dr. Kelly McGuire
  Herzik Lab - Postdoc
  Chemistry/Biochemistry Department
  Natural Science Building, 4104A, 4106A, 4017
  ________________________________
  From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
  Sent: Monday, October 24, 2022 10:40 AM
  To: Mcguire, Kelly <klmcguire@UCSD.EDU>; tony.schaefer@uga.edu
  <tony.schaefer@uga.edu>
  Subject: Re: [ChimeraX] #7854: Error opening ORCA file: KeyError:
  'multiplicity'

  #7854: Error opening ORCA file: KeyError: 'multiplicity'
  ----------------------------------+---------------------------
            Reporter:  klmcguire@…  |      Owner:  Tony Schaefer
                Type:  defect       |     Status:  assigned
            Priority:  normal       |  Milestone:
           Component:  Third Party  |    Version:
          Resolution:               |   Keywords:
          Blocked By:               |   Blocking:
  Notify when closed:               |   Platform:  all
             Project:  ChimeraX     |
  ----------------------------------+---------------------------

  Comment (by Tony Schaefer):

   {{{
   Dr. McGuire,

   We haven't done much testing with anything older than ORCA 4.2. I've
   uploaded a version that at least works with this file to GitHub:
 https://urldefense.com/v3/__https://github.com/QChASM/SEQCROW/tree/dev__;!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZyVLujZWw$
  . If you test that out, let me
   know if you run into other issues. There's instructions for how to
  install
   SEQCROW from a .whl file if you scroll down on the GitHub page. I'll
   update the version on the ChimeraX Toolshed in a bit.

   Best,

   Tony

   ________________________________
   From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
   Sent: Monday, October 24, 2022 12:31 PM
   Cc: klmcguire@ucsd.edu <klmcguire@ucsd.edu>; Anthony James Schaefer
   <tony.schaefer@uga.edu>
   Subject: Re: [ChimeraX] #7854: Error opening ORCA file: KeyError:
   'multiplicity' (was: ChimeraX bug report submission)

   [EXTERNAL SENDER - PROCEED CAUTIOUSLY]


   #7854: Error opening ORCA file: KeyError: 'multiplicity'
   ----------------------------------+---------------------------
             Reporter:  klmcguire@…  |      Owner:  Tony Schaefer
                 Type:  defect       |     Status:  assigned
             Priority:  normal       |  Milestone:
            Component:  Third Party  |    Version:
           Resolution:               |   Keywords:
           Blocked By:               |   Blocking:
   Notify when closed:               |   Platform:  all
              Project:  ChimeraX     |
   ----------------------------------+---------------------------
   Changes (by pett):

    * status:  new => assigned
    * component:  Unassigned => Third Party
    * project:   => ChimeraX
    * platform:   => all
    * owner:  (none) => Tony Schaefer


   Comment:

    Reported by Dr. Kelly McGuire

   --
   Ticket URL:
 <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/7854*comment:1__;Iw!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZx7IDzgmg$
  >
   ChimeraX
 <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/chimerax/__;!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZy1maEadw$
  >
   ChimeraX Issue Tracker
   }}}

  --
  Ticket URL:
 <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/7854*comment:2__;Iw!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZzK2-wWGQ$
  >
  ChimeraX
 <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/chimerax/__;!!Mih3wA!AYVZ8g43ehsiKzdKkH4_FpGV2Ei82lLI0ipnltsTWgqGcsDHLJUO3S2D1tG_aPibRlcy95RL1nuG8JazKsSVRDpmOZy1maEadw$
  >
  ChimeraX Issue Tracker
  }}}

 --
 Ticket URL:
 <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/7854*comment:3__;Iw!!Mih3wA!CF1IeGk2dLIWxljMMNSw3OKc0u_UsO4-_kbf7RYNOP1B8-waxzjlSWEsdKUl3EgP_hIsTnJLzeCjBU3HQJYyaKPjW23kj4-1NA$  >
 ChimeraX <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/chimerax/__;!!Mih3wA!CF1IeGk2dLIWxljMMNSw3OKc0u_UsO4-_kbf7RYNOP1B8-waxzjlSWEsdKUl3EgP_hIsTnJLzeCjBU3HQJYyaKPjW22qjRLqgA$  >
 ChimeraX Issue Tracker
 }}}

--
Ticket URL: <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/7854*comment:4__;Iw!!Mih3wA!CF1IeGk2dLIWxljMMNSw3OKc0u_UsO4-_kbf7RYNOP1B8-waxzjlSWEsdKUl3EgP_hIsTnJLzeCjBU3HQJYyaKPjW23A53eNhA$  >
ChimeraX <https://urldefense.com/v3/__https://www.rbvi.ucsf.edu/chimerax/__;!!Mih3wA!CF1IeGk2dLIWxljMMNSw3OKc0u_UsO4-_kbf7RYNOP1B8-waxzjlSWEsdKUl3EgP_hIsTnJLzeCjBU3HQJYyaKPjW22qjRLqgA$  >
ChimeraX Issue Tracker

comment:6 by Eric Pettersen, 3 years ago

Resolution: → fixed
Status: assigned → closed
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