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Edits in the submission script
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scripts/sscha

Lines changed: 9 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -34,7 +34,7 @@ import sscha.Utilities
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import argparse
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PROG_NAME = "sscha"
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VERSION = "SSCHA, alpha version, not yet released."
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VERSION = "1.1"
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DESCRIPTION = r"""
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@@ -49,12 +49,13 @@ DESCRIPTION = r"""
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Wellcome to the SSCHA code.
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This script will start a SSCHA minimization
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This stand-alone script performs SSCHA minimization
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according to the options parsed from the input file.
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Note, you can also use the SSCHA utilities directly
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by programming small and easy python scripts.
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Refer to the documentation for more details.
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Note, you can also run the SSCHA with the python-APIs.
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The python-APIs give access to much more customizable options,
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not available with the stand-alone app.
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Refer to the documentation for more details.
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"""
@@ -147,7 +148,9 @@ print ("Minimization ended.")
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minim.finalize(2)
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# Save the final dynamical matrix
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print ("Saving the final dynamical matrix in %s" % (minim.dyn_path + "_popuation%d_" % minim.population))
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print ("Saving the final dynamical matrix in %s" % ('final_sscha_dyn_pop%d' % minim.population))
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print ('Saving the final centroids into {}'.format('final_sscha_structure_pop%d.scf' % minim.population))
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print ()
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minim.dyn.save_qe('final_sscha_dyn_pop%d' % minim.population)
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minim.dyn.structure.save_scf('final_sscha_structure_pop%d.scf' % minim.population)
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