Merge pull request #1935 from pyiron/lammpsparser

Transition from pyiron_lammps to lammpsparser

Author: jan-janssen

.ci_support/environment-docs.yml

@@ -19,7 +19,7 @@ dependencies:
 - phonopy =2.47.1
 - pint =0.25.2
 - pyiron_base =0.15.12
-- pyiron_lammps =0.5.2
+- lammpsparser =0.0.1
 - pyiron_snippets =1.0.2
 - pyiron_vasp =0.2.18
 - pylammpsmpi =0.3.9

.ci_support/environment-old.yml

@@ -15,7 +15,7 @@ dependencies:
 - phonopy =2.26.6
 - pint =0.24.4
 - pyiron_base =0.15.4
-- pyiron_lammps =0.3.2
+- lammpsparser =0.0.1
 - pyiron_vasp =0.2.2
 - pyiron_snippets =1.0.1
 - pylammpsmpi =0.2.36

.ci_support/environment.yml

@@ -16,7 +16,7 @@ dependencies:
 - phonopy =2.47.1
 - pint =0.25.2
 - pyiron_base =0.15.12
-- pyiron_lammps =0.5.2
+- lammpsparser =0.0.1
 - pyiron_vasp =0.2.18
 - pyiron_snippets =1.0.2
 - pylammpsmpi =0.3.9

binder/environment.yml

@@ -15,7 +15,7 @@ dependencies:
 - phonopy =2.47.1
 - pint =0.25.2
 - pyiron_base =0.15.12
-- pyiron_lammps =0.5.2
+- lammpsparser =0.0.1
 - pyiron_snippets =1.0.2
 - pyiron_vasp =0.2.18
 - pylammpsmpi =0.3.9

pyiron_atomistics/calphy/job.py

@@ -6,11 +6,11 @@
 import pandas as pd
 import yaml
 from ase.io import read
-from pyiron_base import DataContainer, GenericJob
-from pyiron_lammps.structure import (
+from lammpsparser.structure import (
     UnfoldingPrism,
     structure_to_lammps,
 )
+from pyiron_base import DataContainer, GenericJob
 from pyiron_snippets.import_alarm import ImportAlarm
 
 from pyiron_atomistics.atomistics.structure.atoms import Atoms, ase_to_pyiron

pyiron_atomistics/lammps/base.py

@@ -11,10 +11,10 @@
 
 import numpy as np
 import pandas
+from lammpsparser.output import parse_lammps_output
+from lammpsparser.structure import UnfoldingPrism, structure_to_lammps
+from lammpsparser.units import LAMMPS_UNIT_CONVERSIONS
 from pyiron_base import state
-from pyiron_lammps.output import parse_lammps_output
-from pyiron_lammps.structure import UnfoldingPrism, structure_to_lammps
-from pyiron_lammps.units import LAMMPS_UNIT_CONVERSIONS
 from pyiron_snippets.deprecate import deprecate
 from pyiron_snippets.logger import logger
 

pyiron_atomistics/lammps/control.py

@@ -9,8 +9,8 @@
 from collections import OrderedDict
 
 import numpy as np
+from lammpsparser.units import LAMMPS_UNIT_CONVERSIONS
 from pyiron_base import GenericParameters, state
-from pyiron_lammps.units import LAMMPS_UNIT_CONVERSIONS
 
 __author__ = "Joerg Neugebauer, Sudarsan Surendralal, Jan Janssen"
 __copyright__ = (

pyiron_atomistics/lammps/interactive.py

@@ -7,8 +7,8 @@
 
 import numpy as np
 import pandas as pd
-from pyiron_lammps.structure import UnfoldingPrism
-from pyiron_lammps.units import UnitConverter
+from lammpsparser.structure import UnfoldingPrism
+from lammpsparser.units import UnitConverter
 from pyiron_snippets.import_alarm import ImportAlarm
 
 from pyiron_atomistics.atomistics.job.interactive import GenericInteractive

pyiron_atomistics/lammps/structure.py

@@ -7,8 +7,8 @@
 from collections import OrderedDict
 
 import numpy as np
-from pyiron_lammps.structure import LammpsStructure as LammpsStructureASE
-from pyiron_lammps.units import UnitConverter
+from lammpsparser.structure import LammpsStructure as LammpsStructureASE
+from lammpsparser.units import UnitConverter
 
 __author__ = "Joerg Neugebauer, Sudarsan Surendralal, Yury Lysogorskiy, Jan Janssen, Markus Tautschnig"
 __copyright__ = (

pyproject.toml

@@ -36,7 +36,7 @@ dependencies = [
     "phonopy==2.47.1",
     "pint==0.25.2",
     "pyiron_base==0.15.12",
-    "pyiron_lammps==0.5.2",
+    "lammpsparser==0.0.1",
     "pyiron_snippets==1.0.2",
     "pyiron_vasp==0.2.18",
     "pylammpsmpi==0.3.9",