Skip to content

Bump mace-torch to v0.3.12 #170

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
merged 2 commits into from
Apr 21, 2025
Merged

Bump mace-torch to v0.3.12 #170

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
ace325c
fix broken image rendering as raw markdown in InFlightAutoBatcher doc…
janosh Apr 21, 2025
0abe4e3
bump mace-torch to v0.3.12 in pyproject.toml and example scripts
janosh Apr 21, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion examples/scripts/1_Introduction/1.2_MACE.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/1_Introduction/1.3_Batched_MACE.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/2_Structural_optimization/2.10_Batched_MACE_FrechetCellFilter_FIRE.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/2_Structural_optimization/2.3_MACE_FIRE.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/2_Structural_optimization/2.4_MACE_UnitCellFilter_FIRE.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/2_Structural_optimization/2.5_MACE_FrechetCellFilter_FIRE.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/2_Structural_optimization/2.6_Batched_MACE_Gradient_Descent.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/2_Structural_optimization/2.7_Batched_MACE_FIRE.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion ...les/scripts/2_Structural_optimization/2.8_Batched_MACE_UnitCellFilter_Gradient_Descent.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/2_Structural_optimization/2.9_Batched_MACE_UnitCellFilter_FIRE.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/3_Dynamics/3.10_Hybrid_swap_mc.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# "pymatgen>=2025.2.18",
# ]
# ///
Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/3_Dynamics/3.12_MACE_NPT_Langevin.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/3_Dynamics/3.13_MACE_NVE_non_pbc.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/3_Dynamics/3.2_MACE_NVE.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/3_Dynamics/3.3_MACE_NVE_cueq.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/3_Dynamics/3.4_MACE_NVT_Langevin.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/3_Dynamics/3.5_MACE_NVT_Nose_Hoover.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/3_Dynamics/3.6_MACE_NVT_Nose_Hoover_temp_profile.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# "plotly>=6",
# "kaleido",
# ]
Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/3_Dynamics/3.8_MACE_NPT_Nose_Hoover.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/3_Dynamics/3.9_MACE_NVT_staggered_stress.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/4_High_level_api/4.1_high_level_api.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# "pymatgen>=2025.2.18",
# ]
# ///
Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/4_High_level_api/4.2_auto_batching_api.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/5_Workflow/5.1_a2c_silicon.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# "moyopy>=0.4.1",
# "pymatgen>=2025.2.18",
# ]
Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/5_Workflow/5.4_Elastic.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
# /// script
# dependencies = [
# "ase>=3.24",
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///

Expand Down
6 changes: 3 additions & 3 deletions examples/scripts/6_Phonons/6.1_Phonons_MACE.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# "phonopy>=2.35",
# "pymatviz[export-figs]>=0.15.1",
# "seekpath",
Expand Down Expand Up @@ -158,8 +158,8 @@ def get_labels_qpts(ph: Phonopy, n_points: int = 101) -> tuple[list[str], list[b
cell=atoms.cell,
pbc=True,
)
qpts, connections = get_qpts_and_connections(ase_atoms)
ph.run_band_structure(qpts, connections)
q_pts, connections = get_qpts_and_connections(ase_atoms)
ph.run_band_structure(q_pts, connections)

# Define axis style for plots
axis_style = dict(
Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/6_Phonons/6.2_QuasiHarmonic_MACE.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# "phonopy>=2.35",
# "pymatviz[export-figs]>=0.15.1",
# ]
Expand Down
2 changes: 1 addition & 1 deletion examples/scripts/6_Phonons/6.3_Conductivity_MACE.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@

# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# "phono3py>=3.12",
# "pymatgen>=2025.2.18",
# ]
Expand Down
2 changes: 1 addition & 1 deletion examples/tutorials/autobatching_tutorial.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
# <summary>Dependencies</summary>
# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///
# </details>
Expand Down
2 changes: 1 addition & 1 deletion examples/tutorials/high_level_tutorial.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
# <summary>Dependencies</summary>
# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# "pymatgen>=2025.2.18",
# "ase>=3.23.1",
# ]
Expand Down
2 changes: 1 addition & 1 deletion examples/tutorials/hybrid_swap_tutorial.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
# <summary>Dependencies</summary>
# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# "pymatgen>=2025.2.18",
# ]
# ///
Expand Down
2 changes: 1 addition & 1 deletion examples/tutorials/low_level_tutorial.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
# <summary>Dependencies</summary>
# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# ]
# ///
# </details>
Expand Down
2 changes: 1 addition & 1 deletion examples/tutorials/reporting_tutorial.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
# <summary>Dependencies</summary>
# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# "pymatgen>=2025.2.18",
# "ase>=3.23.1",
# ]
Expand Down
2 changes: 1 addition & 1 deletion examples/tutorials/state_tutorial.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
# <summary>Dependencies</summary>
# /// script
# dependencies = [
# "mace-torch>=0.3.11",
# "mace-torch>=0.3.12",
# "pymatgen>=2024.11.3",
# "ase>=3.24",
# "phonopy>=2.37.0",
Expand Down
4 changes: 2 additions & 2 deletions pyproject.toml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -45,12 +45,12 @@ test = [
"pytest-cov>=6",
"pytest>=8",
]
mace = ["mace-torch>=0.3.11"]
mace = ["mace-torch>=0.3.12"]
mattersim = ["mattersim>=0.1.2"]
metatensor = ["metatensor-torch>=0.7,<0.8", "metatrain[pet]>=2025.4"]
orb = ["orb-models>=0.5.2"]
sevenn = ["sevenn>=0.11.0"]
graphpes = ["graph-pes>=0.0.34", "mace-torch>=0.3.11"]
graphpes = ["graph-pes>=0.0.34", "mace-torch>=0.3.12"]
docs = [
"autodoc_pydantic==2.2.0",
"furo==2024.8.6",
Expand Down
3 changes: 2 additions & 1 deletion torch_sim/autobatching.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -711,7 +711,8 @@ class InFlightAutoBatcher:
To avoid a slow memory estimation step, set the `max_memory_scaler` to a
known value.

![Hot-swapping auto-batcher diagram](https://raw.githubusercontent.com/janosh/diagrams/830c1b6817e712958b6f5f3afa1268ce5d440924/assets/hot-swapping-auto-batcher/hot-swapping-auto-batcher-hd.png)
.. image:: https://github.com/janosh/diagrams/raw/main/assets/in-flight-auto-batcher/in-flight-auto-batcher.svg
:alt: In-flight auto-batcher diagram

Attributes:
model (ModelInterface): Model used for memory estimation and processing.
Expand Down