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

# In[1]:


from pyiron import Project


# In[2]:


pr = Project('SPX_CHECK_ALL')
pr.remove_jobs(recursive=True)


# In[3]:


a_Fe = 2.832
a_Al = 4.024


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job = pr.create_job(pr.job_type.Sphinx, 'spx_Fe_nonmag')
job.structure = pr.create_structure('Fe', 'bcc', a_Fe)
job.calc_static()
job.run()


# In[5]:


job = pr.create_job(pr.job_type.Sphinx, 'spx_Fe_ferro')
job.structure = pr.create_structure('Fe', 'bcc', a_Fe)
job.structure.set_initial_magnetic_moments([2, 2])
job.calc_static()
job.run()


# In[6]:


job = pr.create_job(pr.job_type.Sphinx, 'spx_Fe_ferro_C')
job.structure = pr.create_structure('Fe', 'bcc', a_Fe)
job.structure.set_initial_magnetic_moments([2, 2])
job.structure += pr.create_atoms(elements=['C'], positions=[[0, 0, 0.5*a_Fe]], magmoms=[0])
job.calc_static()
job.run()


# In[7]:


job = pr.create_job(pr.job_type.Sphinx, 'spx_Al')
job.structure = pr.create_structure('Al', 'fcc', a_Al)
job.calc_static()
job.run()


# In[8]:


job = job.restart()
job.run()


# In[9]:


job = pr.create_job(pr.job_type.Sphinx, 'spx_Al_minimize')
job.structure = pr.create_structure('Al', 'fcc', a_Al)
job.structure.positions[0,0] += 0.01
job.calc_minimize()
job.run()


# In[10]:


job = pr.create_job(pr.job_type.Sphinx, 'spx_check_overlap')
job.structure = pr.create_structure('Fe', 'bcc', 2.832)
job.set_check_overlap(False)
job.calc_static()
job.run()


# In[11]:


job = pr.create_job(pr.job_type.Sphinx, 'spx_symmetry')
job.structure = pr.create_structure('Fe', 'bcc', 2.832)
job.fix_symmetry = False
job.calc_static()
job.run()


# In[12]:


job = pr.create_job(pr.job_type.Sphinx, 'spx_Fe_ferro_constraint')
job.structure = pr.create_structure('Fe', 'bcc', a_Fe)
job.structure.set_initial_magnetic_moments([2, 2])
job.fix_spin_constraint = True
job.calc_static()
job.run()


# In[13]:


job = pr.create_job(pr.job_type.Sphinx, 'spx_Al_submit')
job.structure = pr.create_structure('Al', 'fcc', a_Al)
job.calc_static()
# job.server.queue = 'impi_hy'
job.run()


# In[14]:


job = pr.create_job(pr.job_type.Sphinx, 'spx_Al_save_memory')
job.structure = pr.create_structure('Al', 'fcc', a_Al)
job.input['SaveMemory'] = True
job.calc_static()
job.run()


# In[15]:


job = pr.create_job(pr.job_type.Sphinx, 'spx_Al_interactive')
job.structure = pr.create_structure('Al', 'fcc', a_Al)
job.structure.positions[0,0] += 0.01
job.server.run_mode.interactive = True
job.calc_static()
minim = pr.create_job(pr.job_type.SxExtOptInteractive, 'sxextopt_Al')
minim.ref_job = job
minim.run()


# In[16]:


job['output/generic/dft/bands_e_fermi']


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pr.remove(enable=True)


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