Documentation for non-conservative and scaling factor in LAMMPS (#40)

Author: frostedoyster

docs/src/engines/lammps.rst

@@ -287,6 +287,16 @@ documentation.
         directory = path to a directory containing TorchScript extensions as
         shared libraries. If the model uses extensions, we will try to load
         them from this directory first
+      **non_conservative** values = on or off
+        set this to on to use non-conservative forces and stresses in your
+        simulation, typically affording a speedup factor between 2 and 3. We recommend
+        using this in combination with RESPA to obtain physically correct
+        observables (see https://arxiv.org/abs/2412.11569 for more information, and
+        https://atomistic-cookbook.org/examples/pet-mad-nc/pet-mad-nc.html for an
+        example of how to set up the RESPA run). Default to off.
+      **scale** values = float
+        multiplies the contribution of the potential by a scaling factor.
+        Defaults to 1.
       **check_consistency** values = on or off
         set this to on/off to enable/disable internal consistency checks,
         verifying both the data passed by LAMMPS to the model, and the data

docs/src/outputs/non_conservative.rst

@@ -48,9 +48,18 @@ key in the model outputs, and must adhere to the following metadata:
     - non-conservative forces must have a single property dimension named
       ``"non_conservative_forces"``, with a single entry set to ``0``.
 
-The following simulation engines can use the ``"non_conservative_forces"`` output:
+The following simulation engines can use the ``"non_conservative_forces"`` output, using
+the ``non_conservative`` flag:
 
-.. grid:: 1 1 1 1
+.. grid:: 1 3 3 3
+
+  .. grid-item-card::
+    :text-align: center
+    :padding: 1
+    :link: engine-lammps
+    :link-type: ref
+
+    |lammps-logo|
 
   .. grid-item-card::
     :text-align: center
@@ -60,7 +69,13 @@ The following simulation engines can use the ``"non_conservative_forces"`` outpu
 
     |ase-logo|
 
-    (using the ``non_conservative`` flag or ``MetatomicCalculator.run_model()``)
+  .. grid-item-card::
+    :text-align: center
+    :padding: 1
+    :link: engine-ipi
+    :link-type: ref
+
+    |ipi-logo|
 
 
 .. _non-conservative-stress-output:
@@ -107,9 +122,18 @@ in the model outputs, and must adhere to the following metadata:
     - the non-conservative stress must have a single property dimension named
       ``"non_conservative_stress"``, with a single entry set to ``0``.
 
-The following simulation engines can use the ``"non_conservative_stress"`` output:
+The following simulation engines can use the ``"non_conservative_stress"`` output, using
+the ``non_conservative`` flag:
 
-.. grid:: 1 1 1 1
+.. grid:: 1 3 3 3
+
+  .. grid-item-card::
+    :text-align: center
+    :padding: 1
+    :link: engine-lammps
+    :link-type: ref
+
+    |lammps-logo|
 
   .. grid-item-card::
     :text-align: center
@@ -119,4 +143,10 @@ The following simulation engines can use the ``"non_conservative_stress"`` outpu
 
     |ase-logo|
 
-    (using the ``non_conservative`` flag or ``MetatomicCalculator.run_model()``)
+  .. grid-item-card::
+    :text-align: center
+    :padding: 1
+    :link: engine-ipi
+    :link-type: ref
+
+    |ipi-logo|