#!/usr/bin/env python
# coding: utf-8

# In[1]:


from pyiron import Project


# In[2]:


def calc_minimize(job):
    job_mini = job.copy_to(
        new_job_name=job.job_name + '_mini', 
        new_database_entry=False
    )
    job_mini.calc_minimize(pressure=0)
    return job_mini


# In[3]:


def calc_murnaghan(job):
    job_murn = job.copy_to(
        new_job_name=job.job_name + '_murn_lmp', 
        new_database_entry=False
    )
    return job_murn.create_job(
        job_type=pr.job_type.Murnaghan, 
        job_name=job.job_name + '_murn'
    )


# In[4]:


def calc_phonons_for_each_structure(job):
    job_phono = job.copy_to(
        new_job_name=job.job_name + '_phono_lmp', 
        new_database_entry=False
    )
    phono = job_phono.create_job(
        job_type=pr.job_type.PhonopyJob, 
        job_name=job.job_name + '_phono'
    )
    return phono.create_job(
        job_type=pr.job_type.StructureListMaster, 
        job_name='struct_master'
    )


# In[5]:


pr = Project('calculation')
potential = 'Fe_C_Hepburn_Ackland_eam'
element = 'Fe'


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structure = pr.create_ase_bulk(element, cubic=True)


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job = pr.create_job(pr.job_type.Lammps, 'lmp')
job.structure = structure
job.potential = potential
job.server.run_mode.interactive = True


# In[8]:


job_lst_master = job.create_pipeline(
    step_lst=[
        calc_minimize,
        calc_murnaghan,
        calc_phonons_for_each_structure,
    ]
)


# In[9]:


job_lst_master.run()


# In[10]:


pr.job_table()


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