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zincware
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IPSuite
Machine Learned Interatomic Potential Tools
https://ipsuite.readthedocs.io
Eclipse Public License 2.0
18
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10
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use correct dimension to get model ensembles
#339
M-R-Schaefer
closed
1 week ago
3
add csvr barostat
#338
M-R-Schaefer
closed
1 week ago
0
Adds Packmol PBC functionality
#337
bananenpampe
closed
1 month ago
1
Support lists in gromacs config
#336
PythonFZ
closed
1 month ago
0
Smiles2Gromacs does not longer work with `mdp` files
#335
PythonFZ
opened
1 month ago
0
add `ips-mace` and `ips-nequip` and `apax`
#334
PythonFZ
opened
1 month ago
0
switch from depth first to nx bfs algorithm
#333
M-R-Schaefer
closed
4 weeks ago
0
bump version and poetry update
#332
PythonFZ
closed
1 month ago
0
bump version
#331
PythonFZ
closed
1 month ago
0
enable Geom Opt tests
#330
PythonFZ
closed
1 month ago
1
Update publish.yaml
#329
PythonFZ
closed
1 month ago
0
removed MACE and Nequip models
#328
M-R-Schaefer
closed
1 month ago
0
update dockerfile
#327
M-R-Schaefer
opened
1 month ago
1
updated batchconfigurationselection base class
#326
M-R-Schaefer
closed
1 month ago
0
allow lazy loading directly from the ipsuite package root
#325
PythonFZ
opened
1 month ago
0
Moved remaining Apax nodes to apax
#324
M-R-Schaefer
closed
1 month ago
0
loosen lazy loading constraints
#323
PythonFZ
opened
1 month ago
0
Update Dockerfile
#322
PythonFZ
opened
1 month ago
0
Improve GMX node
#321
PythonFZ
closed
1 month ago
0
save more data from the GMX run
#320
PythonFZ
closed
1 month ago
0
GMX Node: save pressure
#319
PythonFZ
closed
1 month ago
0
fix cwd patch in newer ASE version
#318
PythonFZ
closed
1 month ago
0
remove `CP2KYaml`
#317
PythonFZ
opened
1 month ago
0
remove apax
#316
PythonFZ
closed
1 month ago
0
fix disabled test #314
#315
PythonFZ
opened
1 month ago
0
Disable broken test
#314
PythonFZ
closed
1 month ago
0
orca single point fix
#313
Tetracarbonylnickel
closed
1 month ago
5
`CP2KCalculator` not compatible with `ase 3.23.0`
#312
PythonFZ
closed
1 month ago
0
Allow for external ITP / PDB files
#311
PythonFZ
closed
1 month ago
0
update znh5md and apax
#310
PythonFZ
closed
1 month ago
0
Reduce packages that ship with IPSuite
#309
PythonFZ
closed
2 months ago
0
Added Trajectory conversion to GMX
#308
M-R-Schaefer
closed
1 month ago
0
Add installation instructions to external codes
#307
M-R-Schaefer
opened
2 months ago
0
Gromacs Node
#306
PythonFZ
closed
1 month ago
1
Change PredictionMetrics from pred vs true to error vs true
#305
M-R-Schaefer
closed
2 months ago
0
update to uncertainty metrics, fix for stability check
#304
M-R-Schaefer
closed
1 month ago
0
CP2K without PBC
#303
PythonFZ
closed
1 month ago
1
use `functools.cached_property`
#302
PythonFZ
opened
3 months ago
0
Do not circumvent DVC filesystem
#301
PythonFZ
closed
2 months ago
1
test if znh5md update works
#300
PythonFZ
closed
1 month ago
0
Mapped ase md and Flatten node
#299
Tetracarbonylnickel
closed
2 months ago
2
implements ase velocity verlet dynamics
#298
Tetracarbonylnickel
closed
4 months ago
0
mace supports yaml config
#297
PythonFZ
opened
4 months ago
0
JAXMD repeat not working
#296
Tetracarbonylnickel
opened
4 months ago
2
support torch 2
#295
PythonFZ
opened
4 months ago
0
Add a Bond Length Constraint Node
#294
MrJulEnergy
opened
4 months ago
0
`CP2KSinglePoint`: support Dipole
#293
PythonFZ
opened
4 months ago
1
CP2KSinglePoint
#292
PythonFZ
opened
4 months ago
0
CP2KSinglePoint: support for dftb
#291
PythonFZ
opened
4 months ago
0
expand docker container
#290
PythonFZ
opened
5 months ago
0
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