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lines changed Original file line number Diff line number Diff line change @@ -99,10 +99,10 @@ xyz_multi_systems.to_deepmd_raw('./my_deepmd_data/')
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| deepmd | npy | True | True | LabeledSystem | 'deepmd/npy' |
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| gaussian| log | False | True | LabeledSystem | 'gaussian/log'|
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| gaussian| log | True | True | LabeledSystem | 'gaussian/md' |
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- | siesta| output | False | True | LabeledSystem | 'siesta/output'|
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- | siesta| aimd_output | True | True | LabeledSystem | 'siesta/aimd_output' |
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+ | siesta | output | False | True | LabeledSystem | 'siesta/output'|
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+ | siesta | aimd_output | True | True | LabeledSystem | 'siesta/aimd_output' |
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| cp2k | output | False | True | LabeledSystem | 'cp2k/output' |
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- | cp2k | dir | False | True | LabeledSystem | 'cp2k/aimd_output' |
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+ | cp2k | aimd_output | True | True | LabeledSystem | 'cp2k/aimd_output' |
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| QE | log | False | True | LabeledSystem | 'qe/pw/scf' |
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| QE | log | True | False | System | 'qe/cp/traj' |
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| QE | log | True | True | LabeledSystem | 'qe/cp/traj' |
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