Add support for MACE models to the external tools

.gitignore

@@ -160,3 +160,9 @@ cython_debug/
 #  and can be added to the global gitignore or merged into this file.  For a more nuclear
 #  option (not recommended) you can uncomment the following to ignore the entire idea folder.
 #.idea/
+*.bas4
+*.bas2
+*.bas3
+*.bas5
+*.bas0
+*.bas1

README.md

@@ -75,6 +75,12 @@ performance flags (`--compile`, `--nb-threshold`, `--ensemble-member`),
 long-range Coulomb (`--coulomb-method`, `--coulomb-cutoff`), DFT-D3
 flags, GPU server deployment notes, and complete ORCA-input examples.
 
+### MACE options
+
+`oet_mace` and the `oet_server mace` server expose model-selection
+and performance flags specific to MACE. See
+[`readmes/mace.md`](readmes/mace.md) for further details.
+
 ## Interface
 
 All scripts must be executable as:

install.py

@@ -9,7 +9,7 @@
 
 
 # Available extras
-EXTRAS = ["uma", "aimnet2", "mlatom"]
+EXTRAS = ["aimnet2", "mace", "mlatom", "uma"]
 
 # Minimal python interpreter required by the base class (currently 3.10)
 minimal_python_version = (3, 10)

pyproject.toml

@@ -49,6 +49,7 @@ packages = ["src/oet"]
 oet_aenet = "oet.calculator.aenet:main"
 oet_aimnet2 = "oet.calculator.aimnet2:main"
 oet_gxtb = "oet.calculator.gxtb:main"
+oet_mace = "oet.calculator.mace:main"
 oet_mlatom = "oet.calculator.mlatom:main"
 oet_mopac = "oet.calculator.mopac:main"
 oet_uma = "oet.calculator.uma:main"
@@ -101,6 +102,7 @@ module = [
   "fairchem.core", "fairchem.core.*",
   "ase", "ase.*",
   "huggingface_hub", "huggingface_hub.*",
+  "mace", "mace.*",
 ]
 ignore_missing_imports = true
 

readmes/mace.md

@@ -0,0 +1,20 @@
+# MACE ExtTool for ORCA
+
+Wrapper around MACE calculators to use ORCA's `otool_external` interface.
+
+- Suites: `mace-mp` (Materials Project) and `mace-omol` (OMOL foundation model)
+- Extras: `dispersion` (MP only), `default_dtype` (`float32` or `float64`), optional `device`, and `head` for advanced MP heads.
+
+## Arguments
+
+| Category | Argument | Values / Description | Default |
+|---|---|---|---|
+| Common | `-s, --suite` | `mp` or `omol` | `omol` |
+| Common | `-m, --model` | Model spec or local path. MP examples: `medium-mpa-0`, `medium`, `small`; OMOL: `extra_large` or local path | — |
+| Common | `--default-dtype` | `float32` (MD speed) or `float64` (optimization accuracy) | — |
+| Common | `--device` | Compute device, e.g. `cpu`, `cuda` | Auto / framework default |
+| MP only | `--dispersion` | Enable D3 dispersion correction | Off |
+| MP only | `--damping` | Advanced dispersion damping controls | — |
+| MP only | `--dispersion-xc` | Exchange-correlation functional for dispersion | — |
+| MP only | `--dispersion-cutoff` | Dispersion cutoff distance | — |
+| MP only | `--head` | MACE head selection for multi-head variants | — |

requirements/mace.txt

@@ -0,0 +1 @@
+mace-torch>=0.3.14