add crystal-structure-npt to kimspec.edn

Author: ilia-nikiforov-umn

job.txt

@@ -1,4 +1,4 @@
-python run.py -m EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 -p A_cF4_225_a -s Al
+python run.py -m Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 -p A_cF4_225_a -s Au
 mv output output_A_cF4_225_a_Al_EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005
 python run.py -m Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 -p AB2_cF12_225_a_c -s Ce O
 mv output output_AB2_cF12_225_a_c_Ce_O_Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000

kimspec.edn

@@ -7,6 +7,7 @@
     "tag:staff@noreply.openkim.org,2026-02-09:property/heat-capacity-crystal-npt"
     "tag:staff@noreply.openkim.org,2026-02-09:property/thermal-expansion-coefficient-tensor-npt"
     "tag:staff@noreply.openkim.org,2026-02-09:property/volume-thermal-expansion-coefficient-crystal-npt"
+    "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt"
   ]
   "publication-year" "2026"
   "simulator-name" "LAMMPS"

run.py

@@ -1,9 +1,20 @@
-import argparse
-import subprocess
-from kim_tools.test_driver.core import query_crystal_structures
 from test_driver.test_driver import TestDriver
+from ase.build import bulk
 
+atoms = bulk("Au")
+td=TestDriver("Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000")
+print(td(
+        atoms,
+        temperature_K= 293.15,
+        repeat= (3, 3, 3),
+        lammps_command= "lmp",
+        max_workers= 3,
+))
 
+
+
+
+"""
 if __name__ == '__main__':
     # Argument parsing
     parser = argparse.ArgumentParser(description='Pass arguments to the KIM test driver')
@@ -34,3 +45,4 @@
         except Exception as e:
             print(f"Got exception {repr(e)}")
     test_driver.write_property_instances_to_file()
+"""