Interactive units

notebooks/integration/interactive_units.ipynb

@@ -0,0 +1,161 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "id": "adb8a78b-112c-4d6f-8a50-aba827f48a45",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from pyiron import Project\n",
+    "import numpy as np"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "id": "63521ebb-b6fd-4ff0-ba5e-67d1bff34222",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "pr = Project(\"water_interactive\")\n",
+    "pr.remove_jobs_silently()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "id": "47c6a732-f0b9-4b92-b409-fb824d8fe2f5",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "dx = 0.7\n",
+    "cell = np.eye(3) * 10\n",
+    "r_O = [0, 0, 0]\n",
+    "r_H1 = [dx, dx, 0]\n",
+    "r_H2 = [-dx, dx, 0]\n",
+    "water = pr.create_atoms(elements=['H', 'H', 'O'],\n",
+    "                        positions=[r_H1, r_H2, r_O],\n",
+    "                        cell=cell, pbc=True)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "id": "6844a0f6-ee48-48cd-afa5-85ed7178d3ea",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "/cmmc/u/chandu/programs/pyiron_mpie/pyiron_atomistics/pyiron_atomistics/lammps/base.py:210: UserWarning: WARNING: Non-'metal' units are not fully supported. Your calculation should run OK, but results may not be saved in pyiron units.\n",
+      "  \"WARNING: Non-'metal' units are not fully supported. Your calculation should run OK, but \"\n",
+      "/cmmc/u/chandu/programs/pyiron_mpie/pyiron_atomistics/pyiron_atomistics/lammps/base.py:262: UserWarning: No potential set via job.potential - use default potential, H2O_tip3p\n",
+      "  warnings.warn(\"No potential set via job.potential - use default potential, \" + lst_of_potentials[0])\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "The job test was saved and received the ID: 15453531\n"
+     ]
+    }
+   ],
+   "source": [
+    "job_int = pr.create.job.Lammps(\"test\", delete_existing_job=True)\n",
+    "\n",
+    "job_int.structure = water\n",
+    "job_int.interactive_open()\n",
+    "job_int.calc_static()\n",
+    "job_int.run()\n",
+    "job_int.interactive_close()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "id": "0de0c792-5af1-4494-93a1-070ef178a006",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "The job test_ni was saved and received the ID: 15453533\n"
+     ]
+    }
+   ],
+   "source": [
+    "job = pr.create.job.Lammps(\"test_ni\", delete_existing_job=True)\n",
+    "job.structure = water\n",
+    "job.calc_static()\n",
+    "job.run()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 8,
+   "id": "9cb4ef26-282b-4609-ad9f-a57451f8167c",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "cells\n",
+      "energy_pot\n",
+      "energy_tot\n",
+      "forces\n",
+      "indices\n",
+      "positions\n",
+      "pressures\n",
+      "steps\n",
+      "temperature\n",
+      "volume\n"
+     ]
+    }
+   ],
+   "source": [
+    "# Assert that the unit converstions work even in the interactive mode\n",
+    "\n",
+    "int_nodes = job_int[\"output/generic\"].list_nodes()\n",
+    "usual_nodes = job[\"output/generic\"].list_nodes()\n",
+    "for node in int_nodes:\n",
+    "    if node in usual_nodes:\n",
+    "        print(node)\n",
+    "        assert np.allclose(job_int[\"output/generic/\" + node], job[\"output/generic/\" + node])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "fb10b1ab-f06d-41fd-a1f7-00c31569b2cf",
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.7.9"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}

pyiron_atomistics/lammps/base.py

@@ -61,6 +61,28 @@ def __init__(self, project, job_name):
         self._prism = None
         s.publication_add(self.publication)
 
+    @property
+    def units(self):
+        """
+        Type of LAMMPS units used in the calculations. Can be either of 'metal', 'real', 'si', 'cgs', and 'lj'
+
+        Returns:
+            str: Type of LAMMPS unit
+        """
+        if self.input.control["units"] is not None:
+            return self.input.control["units"]
+        else:
+            # Default to metal units
+            return "metal"
+
+    @units.setter
+    def units(self, val):
+        allowed_types = ['metal', 'real', 'si', 'cgs', 'lj']
+        if val in allowed_types:
+            self.input.control["units"] = val
+        else:
+            raise ValueError("'{}' is not a valid LAMMPS unit")
+
     @property
     def bond_dict(self):
         """
@@ -449,7 +471,7 @@ def collect_h5md_file(self, file_name="dump.h5", cwd=None):
         Returns:
 
         """
-        uc = UnitConverter(self.input.control["units"])
+        uc = UnitConverter(self.units)
         prism = UnfoldingPrism(self.structure.cell, digits=15)
         if np.matrix.trace(prism.R) != 3:
             raise RuntimeError("The Lammps output will not be mapped back to pyiron correctly.")
@@ -537,7 +559,7 @@ def collect_output_log(self, file_name="log.lammps", cwd=None):
         Returns:
 
         """
-        uc = UnitConverter(self.input.control["units"])
+        uc = UnitConverter(self.units)
         self.collect_errors(file_name=file_name, cwd=cwd)
         file_name = self.job_file_name(file_name=file_name, cwd=cwd)
         if os.path.exists(file_name):
@@ -905,7 +927,7 @@ def collect_dump_file(self, file_name="dump.out", cwd=None):
         Returns:
 
         """
-        uc = UnitConverter(self.input.control["units"])
+        uc = UnitConverter(self.units)
         file_name = self.job_file_name(file_name=file_name, cwd=cwd)
         if os.path.exists(file_name):
             output = {}

pyiron_atomistics/lammps/interactive.py

@@ -20,6 +20,7 @@
     from pylammpsmpi import LammpsLibrary
 except ImportError:
     pass
+from pyiron_atomistics.lammps.units import UnitConverter
 
 __author__ = "Osamu Waseda, Jan Janssen"
 __copyright__ = (
@@ -56,12 +57,14 @@ def _interactive_lib_command(self, command):
         self._interactive_library.command(command)
 
     def interactive_positions_getter(self):
+        uc = UnitConverter(units=self.units)
         positions = np.reshape(
             np.array(self._interactive_library.gather_atoms("x", 1, 3)),
             (len(self.structure), 3),
         )
         if np.matrix.trace(self._prism.R) != 3:
             positions = np.matmul(positions, self._prism.R.T)
+        positions = uc.convert_array_to_pyiron_units(positions, label="positions")
         return positions.tolist()
 
     def interactive_positions_setter(self, positions):
@@ -78,6 +81,7 @@ def interactive_positions_setter(self, positions):
         self._interactive_lib_command("change_box all remap")
 
     def interactive_cells_getter(self):
+        uc = UnitConverter(units=self.units)
         cc = np.array(
             [
                 [self._interactive_library.get_thermo("lx"), 0, 0],
@@ -93,7 +97,7 @@ def interactive_cells_getter(self):
                 ],
             ]
         )
-        return self._prism.unfold_cell(cc)
+        return uc.convert_array_to_pyiron_units(self._prism.unfold_cell(cc), label="cells")
 
     def interactive_cells_setter(self, cell):
         self._prism = UnfoldingPrism(cell)
@@ -132,15 +136,18 @@ def interactive_cells_setter(self, cell):
             )
 
     def interactive_volume_getter(self):
-        return self._interactive_library.get_thermo("vol")
+        uc = UnitConverter(units=self.units)
+        return uc.convert_array_to_pyiron_units(self._interactive_library.get_thermo("vol"), label="volume")
 
     def interactive_forces_getter(self):
+        uc = UnitConverter(units=self.units)
         ff = np.reshape(
             np.array(self._interactive_library.gather_atoms("f", 1, 3)),
             (len(self.structure), 3),
         )
         if np.matrix.trace(self._prism.R) != 3:
             ff = np.matmul(ff, self._prism.R.T)
+        ff = uc.convert_array_to_pyiron_units(ff, label="forces")
         return ff.tolist()
 
     def interactive_execute(self):
@@ -534,8 +541,9 @@ def update_potential(self):
         self._interactive_lib_command(self.potential.Config[0][1])
 
     def interactive_indices_getter(self):
+        uc = UnitConverter(units=self.units)
         lammps_indices = np.array(self._interactive_library.gather_atoms("type", 0, 1))
-        indices = self.remap_indices(lammps_indices)
+        indices = uc.convert_array_to_pyiron_units(self.remap_indices(lammps_indices), label="indices")
         return indices.tolist()
 
     def interactive_indices_setter(self, indices):
@@ -559,16 +567,20 @@ def interactive_indices_setter(self, indices):
             self._interactive_library.scatter_atoms("type", elem_all)
 
     def interactive_energy_pot_getter(self):
-        return self._interactive_library.get_thermo("pe")
+        uc = UnitConverter(units=self.units)
+        return uc.convert_array_to_pyiron_units(self._interactive_library.get_thermo("pe"), label="energy_pot")
 
     def interactive_energy_tot_getter(self):
-        return self._interactive_library.get_thermo("etotal")
+        uc = UnitConverter(units=self.units)
+        return uc.convert_array_to_pyiron_units(self._interactive_library.get_thermo("etotal"), label="energy_tot")
 
     def interactive_steps_getter(self):
-        return self._interactive_library.get_thermo("step")
+        uc = UnitConverter(units=self.units)
+        return uc.convert_array_to_pyiron_units(self._interactive_library.get_thermo("step"), label="steps")
 
     def interactive_temperatures_getter(self):
-        return self._interactive_library.get_thermo("temp")
+        uc = UnitConverter(units=self.units)
+        return uc.convert_array_to_pyiron_units(self._interactive_library.get_thermo("temp"), label="temperature")
 
     def interactive_stress_getter(self):
         """
@@ -595,6 +607,7 @@ def interactive_stress_getter(self):
         return ss
 
     def interactive_pressures_getter(self):
+        uc = UnitConverter(units=self.units)
         pp = np.array(
             [
                 [
@@ -617,7 +630,7 @@ def interactive_pressures_getter(self):
         rotation_matrix = self._prism.R.T
         if np.matrix.trace(rotation_matrix) != 3:
             pp = rotation_matrix.T @ pp @ rotation_matrix
-        return pp / 10000  # bar -> GPa
+        return uc.convert_array_to_pyiron_units(pp, label="pressure")
 
     def interactive_close(self):
         if self.interactive_is_activated():

pyiron_atomistics/lammps/units.py

@@ -5,6 +5,7 @@
 import numpy as np
 import scipy.constants as spc
 import warnings
+import functools
 
 __author__ = "Joerg Neugebauer, Sudarsan Surendralal, Jan Janssen"
 __copyright__ = (
@@ -204,7 +205,7 @@ def convert_array_to_pyiron_units(self, array, label):
             label (str): The label of the quantity (must be a key in the dictionary `quantity_dict`)
 
         Returns:
-            numpy.ndarray: The array after conversion
+            ndarray: The array after conversion
 
         """
         if label in quantity_dict.keys():
@@ -213,3 +214,21 @@ def convert_array_to_pyiron_units(self, array, label):
             warnings.warn(message="Warning: Couldn't determine the LAMMPS to pyiron unit conversion type of quantity "
                                   "{}. Returning un-normalized quantity".format(label))
             return array
+
+
+class UnitsDecorator:
+
+    def __init__(self):
+        self._units = None
+        self._label = None
+
+    def __call__(self, units, label):
+        self._label = label
+        return self.__decorate_to_pyiron
+
+    def __decorate_to_pyiron(self, function):
+        @functools.wraps(function)
+        def dec(*args, **kwargs):
+            return UnitConverter(self._units).convert_array_to_pyiron_units(function(*args, **kwargs),
+                                                                            label=self._label)
+        return dec

tests/lammps/test_base.py

@@ -332,7 +332,6 @@ def test_dump_parser_water(self):
 
         self.assertAlmostEqual(self.job_water_dump["output/generic/pressures"][-2][0, 0], 515832.570508186 /
                                uc.pyiron_to_lammps("pressure"), 2)
-
         self.job_water_dump.write_traj(filename="test.xyz",
                                        file_format="xyz")
         atom_indices = self.job_water_dump.structure.select_index("H")
@@ -723,5 +722,6 @@ def test_potential_check(self):
         potential['Species'][0][0] = 'Al'
         self.job.potential = potential # shouldn't raise ValueError
 
+
 if __name__ == "__main__":
     unittest.main()