add lammps tests: success

tests/lammps/build-structure.py

@@ -0,0 +1,10 @@
+from ase.build import bulk
+from ase import Atom
+from ase.io import write
+
+Ni = bulk('Ni', cubic=True) * (2, 2, 2)
+H = Atom('H', position=Ni.cell.diagonal()/2)
+NiH = Ni + H
+
+write('initial.data', NiH, format='lammps-data', 
+      masses=True, atom_style='atomic')

tests/lammps/in.lammps

@@ -0,0 +1,17 @@
+
+# global parameters
+units           real
+atom_style      atomic
+atom_modify     map yes
+newton          on
+
+read_data       initial.data
+
+# pair style
+pair_style mace
+pair_coeff * * ../../pretrained/2023-12-12-mace-128-L1_epoch-199.model-lammps.pt Na Cl
+
+
+
+
+

tests/lammps/initial.data

@@ -0,0 +1,49 @@
+(written by ASE)
+
+33 atoms
+2 atom types
+
+0.0                    7.04  xlo xhi
+0.0                    7.04  ylo yhi
+0.0                    7.04  zlo zhi
+
+Masses
+
+     1      1.0079999997406976 # H
+     2      58.693399984901454 # Ni
+
+Atoms # atomic
+
+     1   2                       0                       0                       0
+     2   2                       0                    1.76                    1.76
+     3   2                    1.76                       0                    1.76
+     4   2                    1.76                    1.76                       0
+     5   2                       0                       0                    3.52
+     6   2                       0                    1.76      5.2800000000000002
+     7   2                    1.76                       0      5.2800000000000002
+     8   2                    1.76                    1.76                    3.52
+     9   2                       0                    3.52                       0
+    10   2                       0      5.2800000000000002                    1.76
+    11   2                    1.76                    3.52                    1.76
+    12   2                    1.76      5.2800000000000002                       0
+    13   2                       0                    3.52                    3.52
+    14   2                       0      5.2800000000000002      5.2800000000000002
+    15   2                    1.76                    3.52      5.2800000000000002
+    16   2                    1.76      5.2800000000000002                    3.52
+    17   2                    3.52                       0                       0
+    18   2                    3.52                    1.76                    1.76
+    19   2      5.2800000000000002                       0                    1.76
+    20   2      5.2800000000000002                    1.76                       0
+    21   2                    3.52                       0                    3.52
+    22   2                    3.52                    1.76      5.2800000000000002
+    23   2      5.2800000000000002                       0      5.2800000000000002
+    24   2      5.2800000000000002                    1.76                    3.52
+    25   2                    3.52                    3.52                       0
+    26   2                    3.52      5.2800000000000002                    1.76
+    27   2      5.2800000000000002                    3.52                    1.76
+    28   2      5.2800000000000002      5.2800000000000002                       0
+    29   2                    3.52                    3.52                    3.52
+    30   2                    3.52      5.2800000000000002      5.2800000000000002
+    31   2      5.2800000000000002                    3.52      5.2800000000000002
+    32   2      5.2800000000000002      5.2800000000000002                    3.52
+    33   1                    3.52                    3.52                    3.52

tests/lammps/log.lammps

@@ -0,0 +1,27 @@
+LAMMPS (28 Mar 2023 - Development)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+# global parameters
+units           real
+atom_style      atomic
+atom_modify     map yes
+newton          on
+
+read_data       initial.data
+Reading data file ...
+  orthogonal box = (0 0 0) to (7.04 7.04 7.04)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  33 atoms
+  read_data CPU = 0.020 seconds
+
+# pair style
+pair_style mace
+pair_coeff * * ../../pretrained/2023-12-12-mace-128-L1_epoch-199.model-lammps.pt Na Cl
+
+
+
+
+
+Total wall time: 0:00:01