complete the change of package name. set the version number to 0.8

hema-ted · Feb 14, 2020 · 69adbf4 · 69adbf4
1 parent 7bd4f8b
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diff --git a/doc/tutorial.rst b/doc/tutorial.rst
@@ -24,7 +24,7 @@ For parallel execution, use the following command
 
    $ mpiexec [-n num_of_processes] python -m pyzfs.exec.runzfs [--flags]
 
-where `num_of_processors` is the number of processes.
+where `num_of_processes` is the number of processes. **pyzfs** distributes the calculations on a square grid of processes. If `num_of_processes` is not a square number, **pyzfs** will use the largest square number of processes smaller than `num_of_processes` for calculations.
 
 Acceptable flags [`--flags`] are listed below, for detailed explanation see `pyzfs.exec.runzfs.py`.
 

diff --git a/hspin/__init__.py b/hspin/__init__.py
diff --git a/pyzfs/__init__.py b/pyzfs/__init__.py
@@ -0,0 +1,10 @@
+from __future__ import print_function, division
+import pkg_resources
+from .common.io import indent
+from .common.parallel import mpiroot
+
+if mpiroot:
+    version = pkg_resources.require("PyZFS")[0].version
+    print("~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~")
+    print("PyZFS version {}".format(version))
+    print("~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~")
diff --git a/hspin/common/__init__.py → pyzfs/common/__init__.py b/hspin/common/__init__.py → pyzfs/common/__init__.py
diff --git a/hspin/common/cell.py → pyzfs/common/cell.py b/hspin/common/cell.py → pyzfs/common/cell.py
diff --git a/hspin/common/counter.py → pyzfs/common/counter.py b/hspin/common/counter.py → pyzfs/common/counter.py
diff --git a/hspin/common/ft.py → pyzfs/common/ft.py b/hspin/common/ft.py → pyzfs/common/ft.py
diff --git a/hspin/common/io.py → pyzfs/common/io.py b/hspin/common/io.py → pyzfs/common/io.py
diff --git a/hspin/common/misc.py → pyzfs/common/misc.py b/hspin/common/misc.py → pyzfs/common/misc.py
diff --git a/hspin/common/parallel.py → pyzfs/common/parallel.py b/hspin/common/parallel.py → pyzfs/common/parallel.py
diff --git a/hspin/common/units.py → pyzfs/common/units.py b/hspin/common/units.py → pyzfs/common/units.py
diff --git a/hspin/common/wfc/__init__.py → pyzfs/common/wfc/__init__.py b/hspin/common/wfc/__init__.py → pyzfs/common/wfc/__init__.py
diff --git a/hspin/common/wfc/baseloader.py → pyzfs/common/wfc/baseloader.py b/hspin/common/wfc/baseloader.py → pyzfs/common/wfc/baseloader.py
diff --git a/hspin/common/wfc/cubeloader.py → pyzfs/common/wfc/cubeloader.py b/hspin/common/wfc/cubeloader.py → pyzfs/common/wfc/cubeloader.py
diff --git a/hspin/common/wfc/qboxloader.py → pyzfs/common/wfc/qboxloader.py b/hspin/common/wfc/qboxloader.py → pyzfs/common/wfc/qboxloader.py
diff --git a/hspin/common/wfc/qeh5loader.py → pyzfs/common/wfc/qeh5loader.py b/hspin/common/wfc/qeh5loader.py → pyzfs/common/wfc/qeh5loader.py
diff --git a/hspin/common/wfc/qeloader.py → pyzfs/common/wfc/qeloader.py b/hspin/common/wfc/qeloader.py → pyzfs/common/wfc/qeloader.py
diff --git a/hspin/common/wfc/vasploader.py → pyzfs/common/wfc/vasploader.py b/hspin/common/wfc/vasploader.py → pyzfs/common/wfc/vasploader.py
diff --git a/hspin/common/wfc/wavefunction.py → pyzfs/common/wfc/wavefunction.py b/hspin/common/wfc/wavefunction.py → pyzfs/common/wfc/wavefunction.py
diff --git a/hspin/exec/__init__.py → pyzfs/exec/__init__.py b/hspin/exec/__init__.py → pyzfs/exec/__init__.py
diff --git a/hspin/exec/runzfs.py → pyzfs/exec/runzfs.py b/hspin/exec/runzfs.py → pyzfs/exec/runzfs.py
diff --git a/hspin/test/__init__.py → pyzfs/test/__init__.py b/hspin/test/__init__.py → pyzfs/test/__init__.py
diff --git a/hspin/test/testparallel.py → pyzfs/test/testparallel.py b/hspin/test/testparallel.py → pyzfs/test/testparallel.py
diff --git a/hspin/zfs/__init__.py → pyzfs/zfs/__init__.py b/hspin/zfs/__init__.py → pyzfs/zfs/__init__.py
diff --git a/hspin/zfs/ddi.py → pyzfs/zfs/ddi.py b/hspin/zfs/ddi.py → pyzfs/zfs/ddi.py
diff --git a/hspin/zfs/main.py → pyzfs/zfs/main.py b/hspin/zfs/main.py → pyzfs/zfs/main.py
@@ -174,7 +174,7 @@ def solve(self):
         if self.pgrid.onroot:
 
             print("\n\nTotal D tensor (MHz): ")
-            pprint(self.D)
+            print(self.D)
             print("D eigenvalues (MHz): ")
             print(self.ev)
             print("D eigenvectors: ")
@@ -183,7 +183,7 @@ def solve(self):
             print(self.evc[:, 2])
             print("Dx, Dy, Dz (|Dz| > |Dx| > |Dy|) (MHz): ")
             print(dx, dy, dz)
-            print("D = {:.2f} MHz, E = {:.2f} MHz".format(self.Dvalue, self.Evalue))
+            print("Scalar D = {:.2f} MHz, E = {:.2f} MHz".format(self.Dvalue, self.Evalue))
 
             self.print_memory_usage()
 
@@ -221,11 +221,10 @@ def get_xml(self):
 
         """
         from lxml import etree
-        from .. import __code__, __version__, __git_summary__
+        from .. import version
         root = etree.Element("root")
-        etree.SubElement(root, "code").text = __code__
-        etree.SubElement(root, "version").text = __version__
-        etree.SubElement(root, "git_summary").text = __git_summary__
+        etree.SubElement(root, "code").text = "PyZFS"
+        etree.SubElement(root, "version").text = version
         etree.SubElement(root, "object").text = self.__class__.__name__
         etree.SubElement(root, "DTensor", unit="MHz").text = np.array2string(self.D)
         etree.SubElement(root, "D", unit="MHz").text = "{:.2f}".format(self.Dvalue)

diff --git a/hspin/zfs/prefactor.py → pyzfs/zfs/prefactor.py b/hspin/zfs/prefactor.py → pyzfs/zfs/prefactor.py
diff --git a/hspin/zfs/rhog.py → pyzfs/zfs/rhog.py b/hspin/zfs/rhog.py → pyzfs/zfs/rhog.py
diff --git a/setup.py b/setup.py
@@ -1,11 +1,11 @@
 from setuptools import setup
 
 setup(
-    name = "pyzfs",
-    version = "0.0.0",
+    name = "PyZFS",
+    version = "0.8",
     author = "He Ma, Marco Govoni",
     author_email = "[email protected], [email protected]",
-    description = "A python code to compute zero-field splitting tensor",
+    description = "A python code to compute zero-field splitting tensors",
     packages=["pyzfs"],
     classifiers=[],
     install_requires=[

diff --git a/test/qe_hdf5/O_ONCV_PBE-1.0.xml b/test/qe_hdf5/O_ONCV_PBE-1.0.xml
diff --git a/test/qe_hdf5/pwscf.in b/test/qe_hdf5/pwscf.in