From 3cd20f82674fbbaeef4e40707b4abf31650c925c Mon Sep 17 00:00:00 2001 From: mahe Date: Thu, 12 Mar 2020 23:34:28 -0500 Subject: [PATCH] version 1.1 --- examples/diamond_nv_qe_hdf5/run.sh | 5 ++++- examples/o2_qbox_xml/run.sh | 6 ++++-- examples/o2_qe_hdf5/run.sh | 6 ++++-- setup.py | 2 +- 4 files changed, 13 insertions(+), 6 deletions(-) diff --git a/examples/diamond_nv_qe_hdf5/run.sh b/examples/diamond_nv_qe_hdf5/run.sh index f728f17..8be0959 100644 --- a/examples/diamond_nv_qe_hdf5/run.sh +++ b/examples/diamond_nv_qe_hdf5/run.sh @@ -7,10 +7,13 @@ # Note that the compilation of QE can be technical and users unfamiliar with the process may find it helpful to consult experts first. # QE must be compiled with HDF5 flag enabled, i.e. when configuring QE one needs to specify HDF5 library (--with-hdf5=/path/to/hdf5/lib/). +# Run QE to generate wavefunction mpirun pw.x -i pw.in > pw.out +# Run PyZFS to compute the ZFS tensor mpirun pyzfs --wfcfmt qeh5 > zfs.out -# equivalently: mpirun python -m pyzfs.exec.runzfs --wfcfmt qeh5 > zfs.out +# An equivalent command is: +# mpirun python -m pyzfs.exec.runzfs --wfcfmt qeh5 > zfs.out D=`grep --color=never "D unit" zfs.xml | grep --color=never -Eoh '[+-]?[0-9]+([.][0-9]+)?'` Dref=`grep --color=never "D unit" zfs_ref.xml | grep --color=never -Eoh '[+-]?[0-9]+([.][0-9]+)?'` diff --git a/examples/o2_qbox_xml/run.sh b/examples/o2_qbox_xml/run.sh index 8ca8985..cc48a09 100644 --- a/examples/o2_qbox_xml/run.sh +++ b/examples/o2_qbox_xml/run.sh @@ -1,10 +1,12 @@ #!/bin/bash -# The wavefunction used was generated with Qbox 1.67.4 +# The wavefunction used was generated with Qbox 1.67.4 using the following command # qb < qb.in > qb.out +# Run PyZFS to compute the ZFS tensor pyzfs --wfcfmt qbox > zfs.out -# equivalently: python -m pyzfs.exec.runzfs --wfcfmt qbox > zfs.out +# An equivalent command is: +# python -m pyzfs.exec.runzfs --wfcfmt qbox > zfs.out D=`grep --color=never "D unit" zfs.xml | grep --color=never -Eoh '[+-]?[0-9]+([.][0-9]+)?'` Dref=`grep --color=never "D unit" zfs_ref.xml | grep --color=never -Eoh '[+-]?[0-9]+([.][0-9]+)?'` diff --git a/examples/o2_qe_hdf5/run.sh b/examples/o2_qe_hdf5/run.sh index aa70c77..303e3c5 100644 --- a/examples/o2_qe_hdf5/run.sh +++ b/examples/o2_qe_hdf5/run.sh @@ -1,10 +1,12 @@ #!/bin/bash -# The wavefunction used was generated with QE 6.4.1. +# The wavefunction used was generated with QE 6.4.1 using the following command # pw.x -i pw.in > pw.out +# Run PyZFS to compute the ZFS tensor pyzfs --wfcfmt qeh5 > zfs.out -# equivalently: python -m pyzfs.exec.runzfs --wfcfmt qeh5 > zfs.out +# An equivalent command is: +# python -m pyzfs.exec.runzfs --wfcfmt qeh5 > zfs.out D=`grep --color=never "D unit" zfs.xml | grep --color=never -Eoh '[+-]?[0-9]+([.][0-9]+)?'` Dref=`grep --color=never "D unit" zfs_ref.xml | grep --color=never -Eoh '[+-]?[0-9]+([.][0-9]+)?'` diff --git a/setup.py b/setup.py index 797a15c..00d8a3f 100644 --- a/setup.py +++ b/setup.py @@ -2,7 +2,7 @@ setup( name="pyzfs", - version="1.0", # set as dev for development commits + version="1.1", author="He Ma, Marco Govoni, Giulia Galli", author_email="mahe@uchicago.edu, mgovoni@anl.gov, gagalli@uchicago.edu", description="A python code to compute zero-field splitting tensors",