Merge pull request #56 from pyiron/easy_import

Simplify import

atomistics/calculators/__init__.py

@@ -0,0 +1,10 @@
+from atomistics.calculators.ase import evaluate_with_ase
+
+try:
+    from atomistics.calculators.lammps import (
+        evaluate_with_lammps,
+        evaluate_with_lammps_library,
+        get_potential_dataframe,
+    )
+except ImportError:
+    pass

atomistics/workflows/__init__.py

@@ -0,0 +1,9 @@
+from atomistics.workflows.elastic.workflow import ElasticMatrixWorkflow
+from atomistics.workflows.evcurve.workflow import EnergyVolumeCurveWorkflow
+from atomistics.workflows.langevin.workflow import LangevinWorkflow
+from atomistics.workflows.phonons.workflow import PhonopyWorkflow
+from atomistics.workflows.quasiharmonic.workflow import QuasiHarmonicWorkflow
+from atomistics.workflows.structure_optimization.workflow import (
+    optimize_positions,
+    optimize_positions_and_volume,
+)

tests/test_elastic_emt.py

@@ -3,8 +3,8 @@
 import numpy as np
 import unittest
 
-from atomistics.calculators.ase import evaluate_with_ase
-from atomistics.workflows.elastic.workflow import ElasticMatrixWorkflow
+from atomistics.calculators import evaluate_with_ase
+from atomistics.workflows import ElasticMatrixWorkflow
 
 
 class TestElastic(unittest.TestCase):

tests/test_elastic_gpaw.py

@@ -2,8 +2,8 @@
 import numpy as np
 import unittest
 
-from atomistics.calculators.ase import evaluate_with_ase
-from atomistics.workflows.elastic.workflow import ElasticMatrixWorkflow
+from atomistics.calculators import evaluate_with_ase
+from atomistics.workflows import ElasticMatrixWorkflow
 
 try:
     from gpaw import GPAW, PW

tests/test_elastic_lammps.py

@@ -4,11 +4,10 @@
 import numpy as np
 import unittest
 
-from atomistics.workflows.elastic.workflow import ElasticMatrixWorkflow
-from atomistics.workflows.structure_optimization.workflow import optimize_positions_and_volume
+from atomistics.workflows import ElasticMatrixWorkflow, optimize_positions_and_volume
 
 try:
-    from atomistics.calculators.lammps import (
+    from atomistics.calculators import (
         evaluate_with_lammps, get_potential_dataframe
     )
 

tests/test_evcurve_abinit.py

@@ -5,8 +5,8 @@
 from ase.units import Ry
 import unittest
 
-from atomistics.calculators.ase import evaluate_with_ase
-from atomistics.workflows.evcurve.workflow import EnergyVolumeCurveWorkflow
+from atomistics.calculators import evaluate_with_ase
+from atomistics.workflows import EnergyVolumeCurveWorkflow
 
 
 if shutil.which("abinit") is not None:

tests/test_evcurve_emt.py

@@ -3,8 +3,8 @@
 import numpy as np
 import unittest
 
-from atomistics.calculators.ase import evaluate_with_ase
-from atomistics.workflows.evcurve.workflow import EnergyVolumeCurveWorkflow
+from atomistics.calculators import evaluate_with_ase
+from atomistics.workflows import EnergyVolumeCurveWorkflow
 
 
 class TestEvCurve(unittest.TestCase):

tests/test_evcurve_gpaw.py

@@ -2,8 +2,8 @@
 import numpy as np
 import unittest
 
-from atomistics.calculators.ase import evaluate_with_ase
-from atomistics.workflows.evcurve.workflow import EnergyVolumeCurveWorkflow
+from atomistics.calculators import evaluate_with_ase
+from atomistics.workflows import EnergyVolumeCurveWorkflow
 
 
 try:

tests/test_evcurve_lammps.py

@@ -4,12 +4,11 @@
 import numpy as np
 import unittest
 
-from atomistics.workflows.evcurve.workflow import EnergyVolumeCurveWorkflow
-from atomistics.workflows.structure_optimization.workflow import optimize_positions_and_volume
+from atomistics.workflows import EnergyVolumeCurveWorkflow, optimize_positions_and_volume
 
 
 try:
-    from atomistics.calculators.lammps import (
+    from atomistics.calculators import (
         evaluate_with_lammps, get_potential_dataframe
     )
 

tests/test_evcurve_qe.py

@@ -4,8 +4,8 @@
 from ase.calculators.espresso import Espresso
 import unittest
 
-from atomistics.calculators.ase import evaluate_with_ase
-from atomistics.workflows.evcurve.workflow import EnergyVolumeCurveWorkflow
+from atomistics.calculators import evaluate_with_ase
+from atomistics.workflows import EnergyVolumeCurveWorkflow
 
 
 quantum_espresso_command = "pw.x"

tests/test_evcurve_siesta.py

@@ -6,8 +6,8 @@
 from ase.units import Ry
 import unittest
 
-from atomistics.calculators.ase import evaluate_with_ase
-from atomistics.workflows.evcurve.workflow import EnergyVolumeCurveWorkflow
+from atomistics.calculators import evaluate_with_ase
+from atomistics.workflows import EnergyVolumeCurveWorkflow
 
 
 siesta_command = "siesta"

tests/test_langevin_lammps.py

@@ -4,11 +4,11 @@
 import numpy as np
 import unittest
 
-from atomistics.workflows.langevin.workflow import LangevinWorkflow
+from atomistics.workflows import LangevinWorkflow
 
 
 try:
-    from atomistics.calculators.lammps import (
+    from atomistics.calculators import (
         evaluate_with_lammps_library, get_potential_dataframe, LammpsASELibrary
     )
 

tests/test_optimize_positions_emt.py

@@ -4,8 +4,8 @@
 from ase.optimize import BFGS
 import unittest
 
-from atomistics.calculators.ase import evaluate_with_ase
-from atomistics.workflows.structure_optimization.workflow import optimize_positions
+from atomistics.calculators import evaluate_with_ase
+from atomistics.workflows import optimize_positions
 
 
 class TestOptimizePositionsEMT(unittest.TestCase):

tests/test_optimize_positions_lammps.py

@@ -4,10 +4,10 @@
 import numpy as np
 import unittest
 
-from atomistics.workflows.structure_optimization.workflow import optimize_positions
+from atomistics.workflows import optimize_positions
 
 try:
-    from atomistics.calculators.lammps import (
+    from atomistics.calculators import (
         evaluate_with_lammps, get_potential_dataframe
     )
 

tests/test_phonons_emt.py

@@ -3,8 +3,8 @@
 from phonopy.units import VaspToTHz
 import unittest
 
-from atomistics.calculators.ase import evaluate_with_ase
-from atomistics.workflows.phonons.workflow import PhonopyWorkflow
+from atomistics.calculators import evaluate_with_ase
+from atomistics.workflows import PhonopyWorkflow
 
 
 class TestPhonons(unittest.TestCase):

tests/test_phonons_gpaw.py

@@ -2,8 +2,8 @@
 from phonopy.units import VaspToTHz
 import unittest
 
-from atomistics.calculators.ase import evaluate_with_ase
-from atomistics.workflows.phonons.workflow import PhonopyWorkflow
+from atomistics.calculators import evaluate_with_ase
+from atomistics.workflows import PhonopyWorkflow
 
 try:
     from gpaw import GPAW, PW

tests/test_phonons_lammps.py

@@ -4,11 +4,10 @@
 from phonopy.units import VaspToTHz
 import unittest
 
-from atomistics.workflows.phonons.workflow import PhonopyWorkflow
-from atomistics.workflows.structure_optimization.workflow import optimize_positions_and_volume
+from atomistics.workflows import PhonopyWorkflow, optimize_positions_and_volume
 
 try:
-    from atomistics.calculators.lammps import (
+    from atomistics.calculators import (
         evaluate_with_lammps, get_potential_dataframe
     )
 

tests/test_quasiharmonic_emt.py

@@ -3,8 +3,8 @@
 from phonopy.units import VaspToTHz
 import unittest
 
-from atomistics.calculators.ase import evaluate_with_ase
-from atomistics.workflows.quasiharmonic.workflow import QuasiHarmonicWorkflow
+from atomistics.calculators import evaluate_with_ase
+from atomistics.workflows import QuasiHarmonicWorkflow
 
 
 class TestPhonons(unittest.TestCase):

tests/test_quasiharmonic_lammps.py

@@ -4,11 +4,10 @@
 from phonopy.units import VaspToTHz
 import unittest
 
-from atomistics.workflows.quasiharmonic.workflow import QuasiHarmonicWorkflow
-from atomistics.workflows.structure_optimization.workflow import optimize_positions_and_volume
+from atomistics.workflows import QuasiHarmonicWorkflow, optimize_positions_and_volume
 
 try:
-    from atomistics.calculators.lammps import (
+    from atomistics.calculators import (
         evaluate_with_lammps, get_potential_dataframe
     )