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feat: support DPA4 and DPA4C model formats
Python package
#2681:
Pull request
#1926
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fix: retrieve ABACUS autotest outputs (#1944)
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feat: support DPA4 and DPA4C model formats
Python package
#2679:
Pull request
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feat: support DPA4 and DPA4C model formats
Python package
#2678:
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feat: support DPA4 and DPA4C model formats
Python package
#2677:
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feat: reuse relaxation CHGCAR for init MD
Python package
#2676:
Pull request
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feat/issue-1836-reuse-relax-chgcar
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feat: reuse relaxation CHGCAR for init MD
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feat/issue-1836-reuse-relax-chgcar
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fix: use remote-safe Gromacs model path
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#2674:
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fix/issue-880-gromacs-model-path
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fix: use remote-safe Gromacs model path
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docs: define PWmat first-principles arguments
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docs: define PWmat first-principles arguments
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docs: define CALYPSO model deviation arguments
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#2670:
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docs/issue-773-calypso-arginfo
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docs: define CALYPSO model deviation arguments
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docs/issue-773-calypso-arginfo
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docs: define GROMACS model deviation arguments
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#2668:
Pull request
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docs/issue-771-gromacs-arginfo
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docs: define GROMACS model deviation arguments
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docs/issue-771-gromacs-arginfo
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fix: select SIESTA pseudopotentials per task
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#2666:
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fix/issue-1859-siesta-subset-pps
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fix: select SIESTA pseudopotentials per task
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feat: filter short-distance FP structures
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#2664:
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feat/issue-1816-min-distance-filter
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feat: filter short-distance FP structures
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fix: deduplicate model deviation timesteps
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#2662:
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fix/issue-1756-deduplicate-model-devi
fix/issue-1756-deduplicate-model-devi
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fix: deduplicate model deviation timesteps
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fix/issue-1756-deduplicate-model-devi
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fix: avoid forwarding root-level VASP inputs
Python package
#2660:
Pull request
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fix/issue-1139-vasp-forward-files
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fix: avoid forwarding root-level VASP inputs
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fix: reset LAMMPS minimization timesteps
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fix: reset LAMMPS minimization timesteps
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