Feature/lammps merge to chgnet_fm_refactor-pv-extr branch#19

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Tinaatucsd wants to merge 66 commits intochgnet_fm_refactor-pv-extractfrom

Commits on Jan 17, 2023

Merge github.com:materialsproject/mpmorph into dev
Hui Zheng
committed
Merge branch 'bugfix/refactor-pv-extract' of github.com:materialsproject/mpmorph into dev
Hui Zheng
committed

Commits on Jan 27, 2023

Commits on Feb 8, 2023

Commits on Feb 10, 2023

run black
Hui Zheng
committed
Merge remote-tracking branch 'upstream/feature/lammps' into feature/lammps
Hui Zheng
committed

Commits on Feb 14, 2023

remove the unfinished function
Hui Zheng
committed

Commits on Feb 22, 2023

Add basic temp sweep code
mcgalcode
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Merge branch 'feature/lammps' of github.com:materialsproject/mpmorph into feature/lammps
mcgalcode
committed
Merge pull request #16 from materialsproject/feature/lammps
Hui Zheng
authored
Merge branch 'feature/lammps' of https://github.com/Tinaatucsd/mpmorph into feature/lammps
Hui Zheng
committed
update the directory name to templates
Hui Zheng
committed
Merge pull request #30 from Tinaatucsd/feature/lammps
Hui Zheng
authored
fix the template path
Hui Zheng
committed
Merge pull request #31 from Tinaatucsd/feature/lammps
Hui Zheng
authored
rename data.lammps to data.dump to match with template
Hui Zheng
committed
Merge pull request #32 from Tinaatucsd/feature/lammps
Hui Zheng
authored
update the lammps template file
Hui Zheng
committed
Merge pull request #33 from Tinaatucsd/feature/lammps
Hui Zheng
authored
fix template file
Hui Zheng
committed
fix path of template file
Hui Zheng
committed
fix template path
Hui Zheng
committed

Commits on Feb 23, 2023

dump ele str into trajectory.lammpstrj
Hui Zheng
committed
Merge pull request #34 from Tinaatucsd/feature/lammps
Hui Zheng
authored

Commits on Feb 25, 2023

add ensemble option for constant temperature run
Hui Zheng
committed
update ensemble option
Hui Zheng
committed
minor fix ensemble
Hui Zheng
committed
Merge pull request #35 from Tinaatucsd/feature/lammps
Hui Zheng
authored

Commits on Feb 28, 2023

Commits on Mar 1, 2023

update the contant_temp template, enable NVT/NPT
Hui Zheng
committed
Merge branch 'materialsproject:feature/lammps' into feature/lammps
Hui Zheng
authored
reduce the redundancy
Hui Zheng
committed
Merge branch 'feature/lammps' of https://github.com/Tinaatucsd/mpmorph into feature/lammps
Hui Zheng
committed
A few fixes
mcgalcode
committed

Commits on Mar 2, 2023

Commits on Mar 4, 2023

Merge pull request #36 from Tinaatucsd/feature/lammps
Hui Zheng
authored

Commits on Mar 6, 2023

Merge pull request #18 from materialsproject/feature/lammps
Hui Zheng
authored

Commits on Mar 17, 2023

add box tilt large to lammps template
Hui Zheng
committed
Merge branch 'feature/lammps' of https://github.com/Tinaatucsd/mpmorph into feature/lammps
Hui Zheng
committed