version 1.1

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]+)?'`

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]+)?'`

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]+)?'`

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="[email protected], [email protected], [email protected]",
     description="A python code to compute zero-field splitting tensors",