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18 Open 54 Closed
18 Open 54 Closed
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Issues list

Convergence in NWChem fails
#92 opened Oct 8, 2024 by vegas667
SyntaxError: invalid syntax
#89 opened Oct 6, 2023 by jintianyun56
1
some wrong during running DP5
#87 opened Sep 4, 2023 by 1lingxi1296
Rescale_DP5 error
#86 opened Sep 1, 2023 by spectroscop
Can't Processing Proton Spectrum
#85 opened Aug 17, 2023 by AmonB
DP4 analysis using NMR descriptor file fails
#79 opened Jun 19, 2023 by PeteGierth
1
What does 'total_params' represent?
#78 opened Mar 13, 2023 by mertyrdkl
ValueError: negative dimensions are not allowed when processing proton
#77 opened Feb 16, 2023 by jproman
DFT calculations only with the minimum energy from the conformational search?
#75 opened Dec 23, 2022 by jproman
only carbon spectrum
#73 opened Oct 29, 2022 by jkyan007
AttributeError: 'str' object has no attribute 'extend'
#72 opened Oct 24, 2022 by vas2201
1
AttributeError: 'str' object has no attribute 'decode'. Did you mean: 'encode'?
#71 opened Oct 23, 2022 by vas2201
1
PyDP4_GUI Running failed : subprocess.CalledProcessError: Command '/utilities/sdconvert -isd *.sdf -omae *.mae' returned non-zero exit status 127.
#70 opened Sep 19, 2022 by quochung2310
1
Error in `python': double free or corruption (!prev)
#69 opened Sep 14, 2022 by jproman
2
SMARTS Parse Error
#65 opened Jun 23, 2022 by BioGavin
1
something wrong when candidate structure incorporating a"nitrone" group
#63 opened May 3, 2022 by KPNK
Timeouts
#60 opened Nov 30, 2021 by flatstik
7
I have encountered some problems, can anyone help me solve them?
#53 opened Sep 9, 2021 by minghaoDong
1
ProTip! Follow long discussions with comments:>50.