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pyiron
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pylammpsmpi
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
https://pylammpsmpi.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Move socket initialization to a separate function
#117
jan-janssen
closed
1 year ago
0
Flux support
#116
jan-janssen
closed
1 year ago
0
Implement Concurrent Lammps class
#115
jan-janssen
closed
1 year ago
6
Fix __del__
#114
jan-janssen
closed
1 year ago
0
Remove _send() and _receive()
#113
jan-janssen
closed
1 year ago
0
Implement __dir__() method
#112
jan-janssen
closed
1 year ago
0
[Feature] Create custom `concurrent.futures.Executor`
#111
jan-janssen
closed
1 year ago
0
Bump pympipool from 0.5.0 to 0.5.1
#110
dependabot[bot]
closed
1 year ago
0
Test latest LAMMPS version
#109
jan-janssen
closed
1 year ago
0
update pympipool to 0.5.0
#108
jan-janssen
closed
1 year ago
0
Update UpdateDependabotPR.yml
#107
niklassiemer
closed
1 year ago
0
Use pympipool socket interface
#106
jan-janssen
closed
1 year ago
2
Make MPI functions accessible for external scripts
#105
jan-janssen
closed
1 year ago
0
Bump pyzmq from 25.0.2 to 25.1.0
#104
dependabot[bot]
closed
1 year ago
2
Fix create_atoms()
#103
jan-janssen
closed
1 year ago
5
[Idea] Next generation interface
#102
jan-janssen
opened
1 year ago
1
[Bug] create_atoms can be both a function or a command
#101
jan-janssen
closed
1 year ago
1
Bump pyzmq from 25.0.1 to 25.0.2
#100
dependabot[bot]
closed
1 year ago
0
Bump pyzmq from 25.0.0 to 25.0.1
#99
dependabot[bot]
closed
1 year ago
0
close connection
#98
jan-janssen
closed
1 year ago
0
Communicated via zmq
#97
jan-janssen
closed
1 year ago
3
Switch communication to zmq
#96
jan-janssen
closed
1 year ago
0
extract_vairable()
#95
jan-janssen
closed
1 year ago
3
Add tests for extract_compute()
#94
jan-janssen
closed
1 year ago
0
for mpi_cores > 1 extract_variable does not return full array
#93
denisstrizhkin
closed
1 year ago
2
Merge with master
#92
jan-janssen
closed
1 year ago
0
extract_compute() with MPI gather
#91
jan-janssen
closed
1 year ago
0
extract_compute produces different results for mpi_cores > 1
#90
denisstrizhkin
closed
1 year ago
12
Python311
#89
jan-janssen
closed
1 year ago
0
Switch to main
#88
jan-janssen
closed
2 years ago
0
pylammpsmpi not running on 2 cores or more
#87
JB-White
closed
1 year ago
3
Bump mpi4py from 3.1.3 to 3.1.4
#86
dependabot[bot]
closed
2 years ago
0
[Feature] Support for ASE structures
#85
jan-janssen
closed
1 year ago
2
Add long description
#84
jan-janssen
closed
2 years ago
0
Release pylammpsmpi 0.0.9
#83
jan-janssen
closed
2 years ago
0
Update test
#82
jan-janssen
closed
2 years ago
0
Allow custom cmdargs
#81
Leimeroth
closed
2 years ago
2
Rename generate_atoms to create_atoms
#80
jan-janssen
closed
2 years ago
0
Add black formatting workflow
#79
niklassiemer
closed
2 years ago
0
Use `oversubscribe` option only for Dask clusters
#78
srmnitc
closed
2 years ago
4
recall variables in python to lammps
#77
hanfengzhai
closed
2 years ago
3
Use psf/black action directly
#76
niklassiemer
closed
2 years ago
0
Black Fix
#75
jan-janssen
closed
2 years ago
0
Try Python 3.10
#74
jan-janssen
closed
2 years ago
5
Bump mpi4py from 3.1.2 to 3.1.3
#73
dependabot[bot]
closed
3 years ago
0
Bump mpi4py from 3.1.1 to 3.1.2
#72
dependabot[bot]
closed
3 years ago
0
Include suggestion from Thomas Nicholas
#71
jan-janssen
closed
3 years ago
1
Bump mpi4py from 3.0.3 to 3.1.1
#70
dependabot[bot]
closed
3 years ago
0
Use mamba for CI
#69
jan-janssen
closed
3 years ago
0
Add black formating
#68
jan-janssen
closed
3 years ago
0
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