Opened 3 years ago
Last modified 3 years ago
#8747 assigned defect
ORCA file: could not convert string to float: 'DENSITY'
| Reported by: | 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-10-10.0.22621
ChimeraX Version: 1.5 (2022-11-24 00:03:27 UTC)
Description
after solving the utf-8 problem using cmd-line commands like: orca methanol.inp | out-file methanol.out -encoding utf8
Thisd is a NMR calculation. Input file is attached
Log:
UCSF ChimeraX version: 1.5 (2022-11-24)
© 2016-2022 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open E:/Arbeit/orca/kalibrierung1/chloroform.out
Summary of feedback from opening E:/Arbeit/orca/kalibrierung1/chloroform.out
---
error | unable to open chloroform.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\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\\__init__.py", line 430, in open
return open_aarontools(
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 44, in open_aarontools
raise e
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 36, in open_aarontools
fr = FileReader(
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 1535, in __init__
self.read_orca_out(f, get_all, just_geom)
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2652, in read_orca_out
occupancy = [float(x) for x in line.split()]
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2652, in <listcomp>
occupancy = [float(x) for x in line.split()]
ValueError: could not convert string to float: 'DENSITY'
ValueError: could not convert string to float: 'DENSITY'
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2652, in
occupancy = [float(x) for x in line.split()]
See log for complete Python traceback.
> toolshed show
> open E:/Arbeit/orca/kalibrierung1/chloroform_property.txt
Unrecognized file suffix '.txt'
> open E:/Arbeit/orca/kalibrierung1/chloroform.xyz
opened chloroform.xyz as an XYZ coordinate file
> open
> E:/Arbeit/orca/testsuite/testsuite/OutputFiles/ORCA_Test_0000/ORCA_Test_0000.inp
Unrecognized file suffix '.inp'
> open E:/Arbeit/orca/testsuite/testsuite/OutputFiles/ORCA_Test_0000/test.out
Summary of feedback from opening
E:/Arbeit/orca/testsuite/testsuite/OutputFiles/ORCA_Test_0000/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\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\\__init__.py", line 430, in open
return open_aarontools(
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 44, in open_aarontools
raise e
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 36, in open_aarontools
fr = FileReader(
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 1535, in __init__
self.read_orca_out(f, get_all, just_geom)
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2189, in read_orca_out
line = f.readline()
File "C:\Program Files\ChimeraX\bin\lib\codecs.py", line 322, in decode
(result, consumed) = self._buffer_decode(data, self.errors, final)
UnicodeDecodeError: 'utf-8' codec can't decode byte 0xff in position 0:
invalid start byte
UnicodeDecodeError: 'utf-8' codec can't decode byte 0xff in position 0:
invalid start byte
File "C:\Program Files\ChimeraX\bin\lib\codecs.py", line 322, in decode
(result, consumed) = self._buffer_decode(data, self.errors, final)
See log for complete Python traceback.
> open E:/Arbeit/orca/testsuite/testsuite/OutputFiles/ORCA_Test_0000/foo.txt
Unrecognized file suffix '.txt'
> open E:/Arbeit/orca/testsuite/testsuite/OutputFiles/ORCA_Test_0000/foo.out
Opened foo.out as an ORCA output file
> close session
> open E:\Arbeit\orca\testsuite\testsuite\OutputFiles\ORCA_Test_0000\foo.out
> format out
Opened foo.out as an ORCA output file
> close session
> open E:/Arbeit/orca/kalibrierung1/methanol.out
Summary of feedback from opening E:/Arbeit/orca/kalibrierung1/methanol.out
---
error | unable to open methanol.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\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\\__init__.py", line 430, in open
return open_aarontools(
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 44, in open_aarontools
raise e
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\SEQCROW\io.py", line 36, in open_aarontools
fr = FileReader(
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 1535, in __init__
self.read_orca_out(f, get_all, just_geom)
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2652, in read_orca_out
occupancy = [float(x) for x in line.split()]
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2652, in <listcomp>
occupancy = [float(x) for x in line.split()]
ValueError: could not convert string to float: 'DENSITY'
ValueError: could not convert string to float: 'DENSITY'
File "C:\Users\wotan\AppData\Local\UCSF\ChimeraX\1.5\site-
packages\AaronTools\fileIO.py", line 2652, in
occupancy = [float(x) for x in line.split()]
See log for complete Python traceback.
OpenGL version: 3.3.0 NVIDIA 531.41
OpenGL renderer: NVIDIA GeForce RTX 3080 Ti/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation
Python: 3.9.11
Locale: de_DE.cp1252
Qt version: PyQt6 6.3.1, Qt 6.3.1
Qt runtime version: 6.3.2
Qt platform: windows
Manufacturer: Alienware
Model: Alienware Aurora R13
OS: Microsoft Windows 11 Pro (Build 22621)
Memory: 34,141,798,400
MaxProcessMemory: 137,438,953,344
CPU: 24 12th Gen Intel(R) Core(TM) i9-12900KF
OSLanguage: de-DE
Installed Packages:
alabaster: 0.7.12
appdirs: 1.4.4
argcomplete: 3.0.5
asttokens: 2.1.0
attrs: 22.2.0
Babel: 2.11.0
backcall: 0.2.0
basis-set-exchange: 0.9
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: 2.2.1
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: 1.41.5
ChimeraX-AtomicLibrary: 8.0.3
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: 1.5
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: 1.1.2
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: 1.24.3
ChimeraX-uniprot: 2.2.1
ChimeraX-UnitCell: 1.0.1
ChimeraX-ViewDockX: 1.1.4
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: 1.6.4
decorator: 5.1.1
docutils: 0.19
entrypoints: 0.4
executing: 1.2.0
filelock: 3.7.1
fonttools: 4.38.0
funcparserlib: 1.0.1
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: 5.1.0
ipykernel: 6.15.3
ipython: 8.4.0
ipython-genutils: 0.2.0
jedi: 0.18.1
Jinja2: 3.1.2
jsonschema: 4.17.3
jupyter-client: 7.3.4
jupyter-core: 5.1.0
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: 2.8.4
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
platformdirs: 2.5.4
prompt-toolkit: 3.0.33
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
pyrsistent: 0.19.3
python-dateutil: 2.8.2
pytz: 2022.6
pywin32: 303
pyzmq: 24.0.1
qtconsole: 5.3.1
QtPy: 2.3.0
RandomWords: 0.4.0
regex: 2023.3.23
requests: 2.28.1
scipy: 1.9.0
Send2Trash: 1.8.0
SEQCROW: 1.6.4
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
sphinxcontrib-jsmath: 1.0.1
sphinxcontrib-qthelp: 1.0.3
sphinxcontrib-serializinghtml: 1.1.5
stack-data: 0.6.2
tables: 3.7.0
tifffile: 2022.7.31
tinyarray: 1.2.4
tomli: 2.0.1
tornado: 6.2
traitlets: 5.3.0
urllib3: 1.26.13
wcwidth: 0.2.5
webcolors: 1.12
wheel: 0.37.1
wheel-filename: 1.4.1
WMI: 1.5.1
zipp: 3.11.0
File attachment: methanol.inp
Attachments (1)
Change History (4)
by , 3 years ago
| Attachment: | methanol.inp added |
|---|
comment:1 by , 3 years ago
| Component: | Unassigned → Third Party |
|---|---|
| Owner: | set to |
| Platform: | → all |
| Project: | → ChimeraX |
| Status: | new → assigned |
| Summary: | ChimeraX bug report submission → ORCA file: could not convert string to float: 'DENSITY' |
Reported by Steffen Thomas
comment:2 by , 3 years ago
Thanks for reporting this. The file parser was incorrectly trying to read beta molecular orbital data. I'll have a fix for this soon. Tony On Thu, Mar 30, 2023 at 9:39 AM ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu> wrote:
follow-up: 2 comment:3 by , 3 years ago
This is fixed in SEQCROW 1.6.5, available now on the toolshed (Tools -> More Tools... on the ChimeraX menu). I apologize for the delay, but several other bug reports came in on GitHub that took a bit more time. Best, Tony On Thu, Mar 30, 2023 at 3:18 PM ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu> wrote:
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