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pyiron / pyiron_atomistics Public

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Fork 15
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LAMMPS: Implement calculate() function#1446

Merged

jan-janssen merged 28 commits intomainpyiron/pyiron_atomistics:mainfrom lammps_calculatepyiron/pyiron_atomistics:lammps_calculateCopy head branch name to clipboard

Jun 21, 2024

+273-273

Conversation Commits28 (28)Checks Files changed

Commits

Commits on Jun 10, 2024

LAMMPS: Add get_input_file_dict()
jan-janssen
committed
Merge remote-tracking branch 'refs/remotes/origin/main' into lammps_calculate
jan-janssen
committed
LAMMPS: use get_input_file_dict() in write_input()
jan-janssen
committed
Format black
pyiron-runner
committed
Update base.py
jan-janssen
authored
Update base.py
jan-janssen
authored
Use input file dict from base
jan-janssen
committed
Add _store_output()
jan-janssen
committed
Format black
pyiron-runner
committed
Remove write_input() and use write_input() from base
jan-janssen
committed

Commits on Jun 11, 2024

Add docstring
jan-janssen
committed
Update pyiron_atomistics/lammps/base.py
jan-janssen
authored

Commits on Jun 12, 2024

Format black
pyiron-runner
committed
Merge pull request #1455 from pyiron/main
jan-janssen
authored
Merge branch 'lammps_calculate' into lammps_calculate_with_base
jan-janssen
authored
Merge pull request #1456 from pyiron/main
jan-janssen
authored
Merge branch 'lammps_calculate' into lammps_calculate_with_base
jan-janssen
authored
Merge pull request #1451 from pyiron/lammps_calculate_with_base
jan-janssen
authored

Commits on Jun 20, 2024

Merge remote-tracking branch 'refs/remotes/origin/main' into lammps_calculate_with_base
jan-janssen
committed
Update LAMMPS interface to be compatible to latest changes in pyiron_base
jan-janssen
committed
Merge remote-tracking branch 'origin/lammps_calculate' into lammps_calculate
jan-janssen
committed
fix pandas import
jan-janssen
committed
Format black
pyiron-runner
committed

Commits on Jun 21, 2024

Merge remote-tracking branch 'refs/remotes/origin/main' into lammps_calculate
jan-janssen
committed
Fix bugs
jan-janssen
committed
Format black
pyiron-runner
committed
Update environment-old.yml
jan-janssen
authored
Update environment-old.yml
jan-janssen
authored

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