Merge pull request #1266 from pyiron/serial

Purge SerialMaster
pyiron · Dec 20, 2023 · 619d820 · 619d820
2 parents b9bd891 + 1862ec6
commit 619d820
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Showing 11 changed files with 9 additions and 435 deletions.
diff --git a/pyiron_atomistics/__init__.py b/pyiron_atomistics/__init__.py
@@ -27,8 +27,6 @@
         "AtomisticExampleJob": "pyiron_atomistics.testing.randomatomistic",
         "Calphy": "pyiron_atomistics.calphy.job",
         "ConvEncutParallel": "pyiron_atomistics.dft.master.convergence_encut_parallel",
-        "ConvEncutSerial": "pyiron_atomistics.dft.master.convergence_encut_serial",
-        "ConvergenceVolume": "pyiron_atomistics.atomistics.master.convergence_volume",
         "ConvKpointParallel": "pyiron_atomistics.dft.master.convergence_kpoint_parallel",
         "ElasticTensor": "pyiron_atomistics.atomistics.master.elastic",
         "ExampleJob": "pyiron_atomistics.testing.randomatomistic",
@@ -42,7 +40,6 @@
         "QuasiHarmonicJob": "pyiron_atomistics.atomistics.master.quasi",
         "QuasiNewton": "pyiron_atomistics.interactive.quasi_newton",
         "ScipyMinimizer": "pyiron_atomistics.interactive.scipy_minimizer",
-        "SerialMaster": "pyiron_atomistics.atomistics.master.serial",
         "Sphinx": "pyiron_atomistics.sphinx.sphinx",
         "StructureContainer": "pyiron_atomistics.atomistics.job.structurecontainer",
         "StructureListMaster": "pyiron_atomistics.atomistics.master.structure",

diff --git a/pyiron_atomistics/atomistics/job/atomistic.py b/pyiron_atomistics/atomistics/job/atomistic.py
@@ -125,7 +125,7 @@ class AtomisticGenericJob(GenericJobCore, HasStructure):
 
         .. attribute:: job_type
 
-            Job type object with all the available job types: ['ExampleJob', 'SerialMaster', 'ParallelMaster', 'ScriptJob',
+            Job type object with all the available job types: ['ExampleJob', 'ParallelMaster', 'ScriptJob',
                                                                'ListMaster']
     """
 

diff --git a/pyiron_atomistics/atomistics/master/convergence_volume.py b/pyiron_atomistics/atomistics/master/convergence_volume.py
diff --git a/pyiron_atomistics/atomistics/master/serial.py b/pyiron_atomistics/atomistics/master/serial.py
diff --git a/pyiron_atomistics/atomistics/master/structure.py b/pyiron_atomistics/atomistics/master/structure.py
@@ -155,7 +155,7 @@ class StructureListMaster(ParallelMaster):
 
         .. attribute:: job_type
 
-            Job type object with all the available job types: ['ExampleJob', 'SerialMaster', 'ParallelMaster',
+            Job type object with all the available job types: ['ExampleJob', 'ParallelMaster',
                                                                'ScriptJob', 'ListMaster']
 
         .. attribute:: child_names

diff --git a/pyiron_atomistics/dft/master/convergence_encut_serial.py b/pyiron_atomistics/dft/master/convergence_encut_serial.py
diff --git a/pyiron_atomistics/project.py b/pyiron_atomistics/project.py
@@ -209,10 +209,10 @@ class Project(ProjectCore):
 
             Job Type object with all the available job types: ['StructureContainer’, ‘StructurePipeline’, ‘AtomisticExampleJob’,
                                              ‘ExampleJob’, ‘Lammps’, ‘KMC’, ‘Sphinx’, ‘Vasp’, ‘GenericMaster’,
-                                             ‘SerialMaster’, ‘AtomisticSerialMaster’, ‘ParallelMaster’, ‘KmcMaster’,
+                                             ‘ParallelMaster’, ‘KmcMaster’,
                                              ‘ThermoLambdaMaster’, ‘RandomSeedMaster’, ‘MeamFit’, ‘Murnaghan’,
-                                             ‘MinimizeMurnaghan’, ‘ElasticMatrix’, ‘ConvergenceVolume’,
-                                             ‘ConvergenceEncutParallel’, ‘ConvergenceKpointParallel’, ’PhonopyMaster’,
+                                             ‘MinimizeMurnaghan’, ‘ElasticMatrix’,
+                                             ‘ConvergenceKpointParallel’, ’PhonopyMaster’,
                                              ‘DefectFormationEnergy’, ‘LammpsASE’, ‘PipelineMaster’,
                                              ’TransformationPath’, ‘ThermoIntEamQh’, ‘ThermoIntDftEam’, ‘ScriptJob’,
                                              ‘ListMaster']
@@ -251,8 +251,6 @@ def create_job(self, job_type, job_name, delete_existing_job=False):
         - ‘Sphinx’:
         - ‘Vasp’:
         - ‘GenericMaster’:
-        - ‘SerialMaster’: series of jobs run in serial
-        - ‘AtomisticSerialMaster’:
         - ‘ParallelMaster’: series of jobs run in parallel
         - ‘KmcMaster’:
         - ‘ThermoLambdaMaster’:
@@ -261,7 +259,6 @@ def create_job(self, job_type, job_name, delete_existing_job=False):
         - ‘Murnaghan’:
         - ‘MinimizeMurnaghan’:
         - ‘ElasticMatrix’:
-        - ‘ConvergenceVolume’:
         - ‘ConvergenceEncutParallel’:
         - ‘ConvergenceKpointParallel’:
         - ’PhonopyMaster’:
@@ -277,9 +274,9 @@ def create_job(self, job_type, job_name, delete_existing_job=False):
         Args:
             job_type (str): job type can be ['StructureContainer’, ‘StructurePipeline’, ‘AtomisticExampleJob’,
                                              ‘ExampleJob’, ‘Lammps’, ‘KMC’, ‘Sphinx’, ‘Vasp’, ‘GenericMaster’,
-                                             ‘SerialMaster’, ‘AtomisticSerialMaster’, ‘ParallelMaster’, ‘KmcMaster’,
+                                             ‘ParallelMaster’, ‘KmcMaster’,
                                              ‘ThermoLambdaMaster’, ‘RandomSeedMaster’, ‘MeamFit’, ‘Murnaghan’,
-                                             ‘MinimizeMurnaghan’, ‘ElasticMatrix’, ‘ConvergenceVolume’,
+                                             ‘MinimizeMurnaghan’, ‘ElasticMatrix’,
                                              ‘ConvergenceEncutParallel’, ‘ConvergenceKpointParallel’, ’PhonopyMaster’,
                                              ‘DefectFormationEnergy’, ‘LammpsASE’, ‘PipelineMaster’,
                                              ’TransformationPath’, ‘ThermoIntEamQh’, ‘ThermoIntDftEam’, ‘ScriptJob’,

diff --git a/pyiron_atomistics/testing/randomatomistic.py b/pyiron_atomistics/testing/randomatomistic.py
@@ -114,7 +114,7 @@ class ExampleJob(GenericJob):
 
         .. attribute:: job_type
 
-            Job type object with all the available job types: ['ExampleJob', 'SerialMaster', 'ParallelMaster', 'ScriptJob',
+            Job type object with all the available job types: ['ExampleJob', 'ParallelMaster', 'ScriptJob',
                                                                'ListMaster']
     """
 
@@ -372,7 +372,7 @@ class AtomisticExampleJob(ExampleJob, GenericInteractive):
 
         .. attribute:: job_type
 
-            Job type object with all the available job types: ['ExampleJob', 'SerialMaster', 'ParallelMaster', 'ScriptJob',
+            Job type object with all the available job types: ['ExampleJob', 'ParallelMaster', 'ScriptJob',
                                                                'ListMaster']
     """
 

diff --git a/tests/atomic/master/test_murnaghan.py b/tests/atomic/master/test_murnaghan.py
@@ -62,23 +62,6 @@ def test_non_converged_run(self):
         self.assertFalse(murn.convergence_check())
         self.assertTrue(murn.status.not_converged)
 
-    def test_run(self):
-        job = self.project.create_job(
-            'AtomisticExampleJob', "job_test"
-        )
-        job.structure = self.basis
-        job_ser = self.project.create_job(
-            self.project.job_type.SerialMaster, "murn_iter"
-        )
-        job_ser.append(job)
-        job_ser.set_goal(convergence_goal, eps=0.4)
-        murn = self.project.create_job("Murnaghan", "murnaghan")
-        murn.ref_job = job_ser
-        murn.input['num_points'] = 3
-        murn.run()
-        # This converges only occasionally. Probably need to design a better test
-        self.assertTrue(murn.status.not_converged or murn.status.finished)
-
     def test_fitting_routines(self):
         ref_job = self.project.create.job.Lammps('ref')
         murn = ref_job.create_job('Murnaghan', 'murn')