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b7be674
MLIP and Water Tutorial
PythonFZ Sep 23, 2025
08724f4
remove outputs
PythonFZ Sep 23, 2025
97dd7bb
address comments
PythonFZ Sep 25, 2025
1110081
Added explanations
hidekb Sep 24, 2025
ddb08e8
Formatting
hidekb Sep 24, 2025
2b94ddb
Acknowledge libraries and tools
jngrad Sep 18, 2025
b975792
CMake: Merge C++ and CUDA targets
jngrad Sep 19, 2025
5f3645b
CMake: Improve testing and packaging infrastructure
jngrad Sep 22, 2025
7bbcffe
Modernize zndraw interface (#5172)
reinaual Sep 23, 2025
12a3f4c
Support for single step symplectic Euler integrator (#5163)
RudolfWeeber Sep 24, 2025
3542780
Modified script depending ASEInterface
hidekb Sep 25, 2025
5887ebd
Batch particle slice properties setter (#5170)
NiklasMueller2001 Sep 24, 2025
c4b0f88
Adapted present ase_interface
hidekb Sep 25, 2025
fce4c45
Add explanations
hidekb Sep 25, 2025
2cd7b5c
Correct heading of tutorial part 03
schlaicha Sep 26, 2025
c2a88ed
First round of proofreading and make units match to part 01
schlaicha Sep 26, 2025
6518cc2
Modifed some sentence
hidekb Sep 26, 2025
8e9cf0c
Modified sentence and parameters
hidekb Sep 26, 2025
8a68732
Cleared the outputs
hidekb Sep 26, 2025
6d4d511
Resolved conflict
hidekb Sep 26, 2025
1fd6240
review / format / lint
PythonFZ Sep 29, 2025
b6207fa
syntax highlighting
PythonFZ Sep 29, 2025
1f1b7d4
add citation / review
PythonFZ Sep 29, 2025
e53adae
Modifed calculation times
hidekb Sep 29, 2025
d3e2250
Deleted outputs
hidekb Sep 29, 2025
b99cec3
Finalising review and typos
schlaicha Oct 1, 2025
c4eacb7
final correction
PythonFZ Oct 6, 2025
288c355
fix hyperlink typo
PythonFZ Oct 8, 2025
8e5b627
Modified explanations
hidekb Oct 9, 2025
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3 changes: 3 additions & 0 deletions doc/tutorials/mlip-water/.dvc/.gitignore
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/config.local
/tmp
/cache
6 changes: 6 additions & 0 deletions doc/tutorials/mlip-water/.dvc/config
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[core]
remote = origin
['remote "origin"']
url = s3://fabian.zills-public/dvc/2025-espresso-water
endpointurl = https://minio.icp.uni-stuttgart.de
allow_anonymous_login = true
3 changes: 3 additions & 0 deletions doc/tutorials/mlip-water/.dvcignore
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# Add patterns of files dvc should ignore, which could improve
# the performance. Learn more at
# https://dvc.org/doc/user-guide/dvcignore
13 changes: 13 additions & 0 deletions doc/tutorials/mlip-water/.gitignore
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# Python-generated files
__pycache__/
*.py[oc]
build/
dist/
wheels/
*.egg-info

# Virtual environments
.venv
/data
/nodes
water.xyz
1 change: 1 addition & 0 deletions doc/tutorials/mlip-water/.python-version
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@@ -0,0 +1 @@
3.11
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