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Description: Explore the GitHub Discussions forum for deepmodeling dpdata. Discuss code, ask questions & collaborate with the developer community.

Open Graph Description: Explore the GitHub Discussions forum for deepmodeling dpdata. Discuss code, ask questions & collaborate with the developer community.

X Description: Explore the GitHub Discussions forum for deepmodeling dpdata. Discuss code, ask questions & collaborate with the developer community.

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An error occurred in dpdata (cp2kdata) during the dpgen process: “‘NoneType’ and ‘float’”.https://github.com/deepmodeling/dpdata/discussions/849
bihaodonghttps://github.com/bihaodong
Q&Ahttps://github.com/deepmodeling/dpdata/discussions/categories/q-a
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2https://github.com/deepmodeling/dpdata/discussions/849
【dpdata】How to Read Virials Data from cp.x Output Using dpdata?https://github.com/deepmodeling/dpdata/discussions/846
hellolorihttps://github.com/hellolori
Q&Ahttps://github.com/deepmodeling/dpdata/discussions/categories/q-a
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7https://github.com/deepmodeling/dpdata/discussions/846
dpdata, vasp, NWRITE=0,2https://github.com/deepmodeling/dpdata/discussions/821
chtchelkatchevhttps://github.com/chtchelkatchev
Q&Ahttps://github.com/deepmodeling/dpdata/discussions/categories/q-a
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1https://github.com/deepmodeling/dpdata/discussions/821
Can dpdata collect the atomic magnetic moment by abacus/scf format when nspin=2https://github.com/deepmodeling/dpdata/discussions/843
QuantumMisakahttps://github.com/QuantumMisaka
Q&Ahttps://github.com/deepmodeling/dpdata/discussions/categories/q-a
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1https://github.com/deepmodeling/dpdata/discussions/843
UserWarning: The following structures were unconverged: [1, 2, 3, 4, 5, 6, 7, 8, 9]; so they are not collected. f"The following structures were unconverged: {rec_failed}; " + prthttps://github.com/deepmodeling/dpdata/discussions/580
Niuxf16https://github.com/Niuxf16
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1https://github.com/deepmodeling/dpdata/discussions/580
dpdata paperhttps://github.com/deepmodeling/dpdata/discussions/839
njzjzhttps://github.com/njzjz
Generalhttps://github.com/deepmodeling/dpdata/discussions/categories/general
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4https://github.com/deepmodeling/dpdata/discussions/839
cp2kdata/md format conversion fails with PRINT_LEVEL LOW despite external files (pos, frc, ener)https://github.com/deepmodeling/dpdata/discussions/829
awaiting response https://github.com/deepmodeling/dpdata/discussions?discussions_q=label%3A%22awaiting+response%22
Yiwei666https://github.com/Yiwei666
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9https://github.com/deepmodeling/dpdata/discussions/829
Not all frames can be extracted from the VASP OUTCAR filehttps://github.com/deepmodeling/dpdata/discussions/827
xwxwshihttps://github.com/xwxwshi
Q&Ahttps://github.com/deepmodeling/dpdata/discussions/categories/q-a
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1https://github.com/deepmodeling/dpdata/discussions/827
cp2k data conversion AssertionError errorhttps://github.com/deepmodeling/dpdata/discussions/823
FyDing-59https://github.com/FyDing-59
Q&Ahttps://github.com/deepmodeling/dpdata/discussions/categories/q-a
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0https://github.com/deepmodeling/dpdata/discussions/823
An error occurred when using dpgen to call dpata to transform the output file of the CP2K single-point energy calculation task.https://github.com/deepmodeling/dpdata/discussions/811
LJH-SThttps://github.com/LJH-ST
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1https://github.com/deepmodeling/dpdata/discussions/811
How to convert the data of Orca into the corresponding format using dpdata?https://github.com/deepmodeling/dpdata/discussions/810
Yancy-Lukehttps://github.com/Yancy-Luke
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0https://github.com/deepmodeling/dpdata/discussions/810
How to match train and test set atom orderhttps://github.com/deepmodeling/dpdata/discussions/806
ankitmathankerhttps://github.com/ankitmathanker
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1https://github.com/deepmodeling/dpdata/discussions/806
Order train and test data atoms in same ordering using OUTCARhttps://github.com/deepmodeling/dpdata/discussions/807
ankitmathankerhttps://github.com/ankitmathanker
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0https://github.com/deepmodeling/dpdata/discussions/807
dpdata cannot find forces in OUTCAR blockhttps://github.com/deepmodeling/dpdata/discussions/801
kunbchttps://github.com/kunbc
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1https://github.com/deepmodeling/dpdata/discussions/801
Conversion Factor for CP2Khttps://github.com/deepmodeling/dpdata/discussions/797
hanao2https://github.com/hanao2
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1https://github.com/deepmodeling/dpdata/discussions/797
ValueError: operands could not be broadcast together with shapes (41696,3,3) (41684,1,1) , Error While converting cp2k data to input data for DeepMD using dpdatahttps://github.com/deepmodeling/dpdata/discussions/789
369pankajhttps://github.com/369pankaj
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8https://github.com/deepmodeling/dpdata/discussions/789
Possible bug? dpdata.LabeledSystem.to() method unable to dump selected frame_idxhttps://github.com/deepmodeling/dpdata/discussions/769
qchempku2017https://github.com/qchempku2017
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2https://github.com/deepmodeling/dpdata/discussions/769
Regarding the unit conversion between angstroms and Bohr, the inconsistency between dpdata and ABACUShttps://github.com/deepmodeling/dpdata/discussions/768
JGHan7https://github.com/JGHan7
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2https://github.com/deepmodeling/dpdata/discussions/768
Feasibility to Change Atom Order in dpdatahttps://github.com/deepmodeling/dpdata/discussions/766
Gemstromhttps://github.com/Gemstrom
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2https://github.com/deepmodeling/dpdata/discussions/766
problems about converting cp2k results to datasets by using cp2kdatahttps://github.com/deepmodeling/dpdata/discussions/756
dlProjectYuehttps://github.com/dlProjectYue
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28https://github.com/deepmodeling/dpdata/discussions/756
Can DeepMD read the output file of ORCA？https://github.com/deepmodeling/dpdata/discussions/428
berlyehttps://github.com/berlye
Generalhttps://github.com/deepmodeling/dpdata/discussions/categories/general
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4https://github.com/deepmodeling/dpdata/discussions/428
When convert cp2k data to deepmd input file, there is a circular import error.https://github.com/deepmodeling/dpdata/discussions/764
lyy991127https://github.com/lyy991127
Q&Ahttps://github.com/deepmodeling/dpdata/discussions/categories/q-a
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4https://github.com/deepmodeling/dpdata/discussions/764
dpdata cannot find forces in OUTCAR blockhttps://github.com/deepmodeling/dpdata/discussions/763
EricGaoOmhttps://github.com/EricGaoOm
Q&Ahttps://github.com/deepmodeling/dpdata/discussions/categories/q-a
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1https://github.com/deepmodeling/dpdata/discussions/763
How to convert “my own dataset” to the dataset used for training in deepmdhttps://github.com/deepmodeling/dpdata/discussions/761
yetnobehttps://github.com/yetnobe
Q&Ahttps://github.com/deepmodeling/dpdata/discussions/categories/q-a
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0https://github.com/deepmodeling/dpdata/discussions/761
Trouble converting CP2K data to DeepMD input filehttps://github.com/deepmodeling/dpdata/discussions/748
gwenwhitehttps://github.com/gwenwhite
Q&Ahttps://github.com/deepmodeling/dpdata/discussions/categories/q-a
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5https://github.com/deepmodeling/dpdata/discussions/748
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