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deepmodeling / dpdata Public

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ASE enhance#121

Merged

amcadmus merged 6 commits into

deepmodeling:develdeepmodeling/dpdata:develfrom

marian-code:ase_enhancemarian-code/dpdata:ase_enhanceCopy head branch name to clipboard

Dec 12, 2020

Conversation Commits6 (6)Checks Files changed

Merged

ASE enhance#121
amcadmus merged 6 commits into
deepmodeling:develfrom
marian-code:ase_enhance

Commits

Commits on Dec 1, 2020

export energy, forces and virials to se atoms
marian-code
committed
remove try-except block for import it is not necessary
marian-code
committed
convert ASE stress tensot to GPa
marian-code
committed
account for energies, forces or virials not present
marian-code
committed

Commits on Dec 2, 2020

reimplement to_ase_structure in labeled system
marian-code
committed
bugfix - register to_ase_structure correctly
marian-code
committed

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