Merge pull request #72 from issp-center-dev/develop

Version 2.0.2 release

CMakeLists.txt

@@ -1,6 +1,5 @@
 # Version number of the application
-set (DCORE_VERSION "2.0")
-set (DCORE_RELEASE "2.0.0")
+set (DCORE_VERSION "2.0.2")
 
 # Append triqs installed files to the cmake load path
 list(APPEND CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/cmake)
@@ -46,6 +45,15 @@ if (BUILD_DCORE)
         message(WARNING "TRIQS Version ${TRIQS_VERSION} may be imcompatible with DCore.")
     endif()
 
+    # Check if DFTools is installed.
+    get_filename_component(DFTToolsPath1 "${TRIQS_SITE_PACKAGES}/triqs_dft_tools" REALPATH "${CMAKE_BINARY_DIR}")
+    get_filename_component(DFTToolsPath2 "${TRIQS_SITE_PACKAGES}/pytriqs/applications/dft" REALPATH "${CMAKE_BINARY_DIR}")
+    if ( (NOT IS_DIRECTORY ${DFTToolsPath1}) AND (NOT IS_DIRECTORY ${DFTToolsPath2}))
+        message(FATAL_ERROR "TRIQS/DFTTools not found! Please install TRIQS/DFTTools first.")
+    else()
+        message(STATUS "Found TRIQS/DFTTools")
+    endif()
+
     set(DCORE_SITE_PACKAGES "${CMAKE_INSTALL_PREFIX}/lib/python2.7/site-packages")
     set(DCORE_DEP_PYTHONPATH "${DCORE_SITE_PACKAGES}:${TRIQS_SITE_PACKAGES}")
 

doc/CMakeLists.txt

@@ -62,4 +62,5 @@ install(DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/html/ COMPONENT documentation DEST
  PATTERN "*.ini"
  PATTERN "*.in"
  PATTERN "*.win"
+ PATTERN "*.dat"
  )

doc/conf.py.in

@@ -25,7 +25,6 @@ todo_include_todos = True
 project = u'DCore'
 copyright = u'2017, The University of Tokyo'
 version = '@DCORE_VERSION@'
-release = '@DCORE_RELEASE@'
 
 #mathjax_path = "@TRIQS_MATHJAX_PATH@/MathJax.js?config=default"
 templates_path = ['@CMAKE_SOURCE_DIR@/doc/_templates']

doc/install_triqs14x.rst

@@ -0,0 +1,54 @@
+
+.. highlight:: bash
+
+.. _installation_triqs14x:
+
+Installation
+============
+
+#. You first need to install `TRIQS <https://triqs.github.io/triqs/>`_ library.
+   ``TRIQS`` will be installed in directory *path_to_triqs*.
+
+   .. note::
+
+     ``DCore`` supports ``TRIQS`` version **1.4.2** (the support for the current version 2.1.x is still experimental).
+     Since the installation manual in the TRIQS official website is not compatible with **1.4.2**, we briefly describe below how to install it.
+     Please study `the official document for TRIQS 1.4.x <https://triqs.github.io/triqs/1.4.x/>`_.
+
+     #. You can download the zip file or tar file from https://github.com/TRIQS/triqs/releases/tag/1.4.2.
+        The version **1.4.2** is not compatible with the latest version of h5py (>=2.8.0).
+        If you encounter any problem, you can clone the repository and checkout **1.4.x** branch, which contains bug fixes.
+        We suppose that source files are located in *path_to_triqs_src* directory.
+
+     #. In an empty directory, type the following command:
+
+        .. code-block:: bash
+
+          $ cmake -DCMAKE_INSTALL_PREFIX=path_to_triqs path_to_triqs_src
+          $ make
+          $ make test
+          $ make install
+
+#. You also need `DFTTools <https://triqs.github.io/dft_tools>`_, which runs on the ``TRIQS`` library.
+
+   .. note::
+
+     The current version in the GitHub repository is not compatible with ``TRIQS`` version 1.4.2.
+     You need to get old code that is compatible with 1.4.2.
+
+     #. Clone the repository, and checkout commit **d005756**.
+
+        .. code-block:: bash
+
+          $ git clone [email protected]:TRIQS/dft_tools.git
+          $ cd dft_tools
+          $ git checkout d005756
+
+     #. To build the source files, make an empty directory, move into it, and then type the following command:
+
+        .. code-block:: bash
+
+          $ cmake -DTRIQS_PATH=path_to_triqs path_to_dft_tools
+          $ make
+          $ make test
+          $ make install

doc/install_triqs21x.rst

@@ -0,0 +1,13 @@
+
+.. highlight:: bash
+
+.. _installation_triqs21x:
+
+Installation
+============
+
+#. First, please install `TRIQS <https://triqs.github.io/triqs/>`_ library following the instruction in the official documentation.
+   In the following, we assume that ``TRIQS`` is installed in directory *path_to_triqs*.
+
+#. Second, please install `DFTTools <https://triqs.github.io/dft_tools>`_.
+

python/program_options.py

@@ -206,7 +206,7 @@ def parse_knode(knode_string):
 
     KNode = namedtuple('KNode', ('kvec', 'label'))
 
-    knode_list = re.findall(r'\(\w+,\s*-?\s*\d+\.?\d*,\s*-?\s*\d+\.?\d*,\s*-?\s*\d+\.?\d*\)', knode_string)
+    knode_list = re.findall(r'\(\w+,\s*-?\s*\d+\.?\d*,\s*-?\s*\d+\.?\d*,\s*-?\s*\d+\.?\d*\)', knode_string.replace(" ", ""))
     knode = []
     try:
         for _list in knode_list:

python/tools.py

@@ -533,7 +533,7 @@ def load_giw(h5file, path, g):
     assert h5file[path + '/__version'][()] == 'DCore_GfImFreq_v1'
 
     g.data[...] = float_to_complex_array(h5file[path + '/data'][()])
-    if triqs_major_version == 1:
+    if triqs_major_version == 1 and path + '/tail' in h5file:
         g.tail.data[...] = float_to_complex_array(h5file[path + '/tail'][()])
 
     omega_imag = numpy.array([complex(x) for x in g.mesh]).imag

tools/w90tool.py

@@ -57,7 +57,7 @@ def __init__(self, file_name, spin_orbital_order='up_up_down_down', verbose=0):
             self.HamR_full = numpy.zeros((self.nrpts, 2, self.norb, 2, self.norb), dtype=complex)
             for isp in range(2):
                 self.HamR_full[:, isp, :, isp, :] = self.HamR
-            self.HamR_full = self.HamR.reshape((self.nrpts, 2 * self.norb, 2 * self.norb))
+            self.HamR_full = self.HamR_full.reshape((self.nrpts, 2 * self.norb, 2 * self.norb))
         else:
             raise RuntimeError("Invalid spin_orbital_order: {}".format(spin_orbital_order))