Refine find_nexus_module search locations and error handling

nexus/bin/eshdf

@@ -8,16 +8,32 @@ from optparse import OptionParser
 # Non-standard Python library imports
 import numpy as np
 
-
+# Copied from verify_nexus_installation. Modification must done on verify_nexus_installation first
+# Locate and import the closely coupled Nexus module
 def find_nexus_modules():
     import os
     import sys
-    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
-    assert(os.path.exists(nexus_lib))
+    # Prepend the assumed path of a folder containing the closely coupled nexus module to module search path
+    # It points to the top Nexus directory not necessarily the top QMCPACK directory.
+    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..'))
     sys.path.insert(0,nexus_lib)
-    import nexus
+
+    # check import of nexus modules
+    try:
+        import nexus
+    except (ImportError, ModuleNotFoundError):
+        raise ImportError(
+            "Nexus module is required but cannot be imported! Make sure Nexus module available under " + nexus_lib
+        )
     nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
-    assert nexus_lib2==nexus_lib
+
+    # ensure closely coupled nexus module is in use.
+    if nexus_lib != nexus_lib2:
+        exe_full_path = os.path.abspath(sys.argv[0])
+        raise Exception('Broken Nexus installation! Nexus Python scripts are required to reside in the directory that contains the Nexus module.'
+                        + '\nNexus Python script         : ' + exe_full_path
+                        + '\nNexus module root directory : ' + nexus_lib2)
+
 #end def find_nexus_modules
 
 # Load Nexus modules

nexus/bin/nxs-redo

@@ -3,18 +3,33 @@
 import os
 from optparse import OptionParser
 
-
+# Copied from verify_nexus_installation. Modification must done on verify_nexus_installation first
+# Locate and import the closely coupled Nexus module
 def find_nexus_modules():
     import os
     import sys
-    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
-    assert(os.path.exists(nexus_lib))
+    # Prepend the assumed path of a folder containing the closely coupled nexus module to module search path
+    # It points to the top Nexus directory not necessarily the top QMCPACK directory.
+    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..'))
     sys.path.insert(0,nexus_lib)
-    import nexus
+
+    # check import of nexus modules
+    try:
+        import nexus
+    except (ImportError, ModuleNotFoundError):
+        raise ImportError(
+            "Nexus module is required but cannot be imported! Make sure Nexus module available under " + nexus_lib
+        )
     nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
-    assert nexus_lib2==nexus_lib
-#end def find_nexus_modules
 
+    # ensure closely coupled nexus module is in use.
+    if nexus_lib != nexus_lib2:
+        exe_full_path = os.path.abspath(sys.argv[0])
+        raise Exception('Broken Nexus installation! Nexus Python scripts are required to reside in the directory that contains the Nexus module.'
+                        + '\nNexus Python script         : ' + exe_full_path
+                        + '\nNexus module root directory : ' + nexus_lib2)
+
+#end def find_nexus_modules
 
 # Get Nexus version
 find_nexus_modules()

nexus/bin/nxs-sim

@@ -3,26 +3,40 @@
 import os
 from optparse import OptionParser
 
-
+# Copied from verify_nexus_installation. Modification must done on verify_nexus_installation first
+# Locate and import the closely coupled Nexus module
 def find_nexus_modules():
     import os
     import sys
-    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
-    assert(os.path.exists(nexus_lib))
+    # Prepend the assumed path of a folder containing the closely coupled nexus module to module search path
+    # It points to the top Nexus directory not necessarily the top QMCPACK directory.
+    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..'))
     sys.path.insert(0,nexus_lib)
-    import nexus
+
+    # check import of nexus modules
+    try:
+        import nexus
+    except (ImportError, ModuleNotFoundError):
+        raise ImportError(
+            "Nexus module is required but cannot be imported! Make sure Nexus module available under " + nexus_lib
+        )
     nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
-    assert nexus_lib2==nexus_lib
-#end def find_nexus_modules
 
+    # ensure closely coupled nexus module is in use.
+    if nexus_lib != nexus_lib2:
+        exe_full_path = os.path.abspath(sys.argv[0])
+        raise Exception('Broken Nexus installation! Nexus Python scripts are required to reside in the directory that contains the Nexus module.'
+                        + '\nNexus Python script         : ' + exe_full_path
+                        + '\nNexus module root directory : ' + nexus_lib2)
+
+#end def find_nexus_modules
 
 # Load Nexus modules
 find_nexus_modules()
 from nexus.nexus_version import nexus_version
 from nexus.developer import obj
 
 
-
 class SimTool(obj):
 
     indicators = ['setup','sent_files','submitted','finished','failed','got_output','analyzed']

nexus/bin/nxs-test

@@ -2178,18 +2178,34 @@ def regenerate_reference(update=False):
 
 #end def regenerate_reference
 
+# Copied from verify_nexus_installation. Modification must done on verify_nexus_installation first
+# Locate and import the closely coupled Nexus module
+def find_nexus_modules():
+    import os
+    import sys
+    # Prepend the assumed path of a folder containing the closely coupled nexus module to module search path
+    # It points to the top Nexus directory not necessarily the top QMCPACK directory.
+    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..'))
+    sys.path.insert(0,nexus_lib)
 
+    # check import of nexus modules
+    try:
+        import nexus
+    except (ImportError, ModuleNotFoundError):
+        raise ImportError(
+            "Nexus module is required but cannot be imported! Make sure Nexus module available under " + nexus_lib
+        )
+    nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
 
+    # ensure closely coupled nexus module is in use.
+    if nexus_lib != nexus_lib2:
+        exe_full_path = os.path.abspath(sys.argv[0])
+        raise Exception('Broken Nexus installation! Nexus Python scripts are required to reside in the directory that contains the Nexus module.'
+                        + '\nNexus Python script         : ' + exe_full_path
+                        + '\nNexus module root directory : ' + nexus_lib2)
 
-
-def find_nexus_modules():
-    import sys
-    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
-    assert(os.path.exists(nexus_lib))
-    sys.path.append(nexus_lib)
 #end def find_nexus_modules
 
-
 def import_nexus_module(module_name):
     import importlib
     return importlib.import_module(module_name)
@@ -2220,18 +2236,6 @@ if __name__=='__main__':
     from time import time # used to get user wall clock rather than cpu time
     tstart_all = time()
 
-    testing_wrong_nexus_install = False
-    try:
-        import nexus
-        nexus_file = os.path.realpath(os.path.join(nexus.__file__,'../..'))
-        test_file  = os.path.realpath(os.path.join(__file__,'../..'))
-        testing_wrong_nexus_install = nexus_file!=test_file
-    except:
-        pass
-    if testing_wrong_nexus_install:
-        print('\n\n\nInstalled Nexus package does not reside with this nxs-test executable.\n  Currently installed nexus package: {}\n  Correct Nexus package            : {}\n  Please install the correct Nexus package above.\n\n'.format(nexus_file,test_file))
-        sys.exit(1)
-
     # read command line input
     regex = None
     ctest = False

nexus/bin/qdens

@@ -3,22 +3,38 @@
 import gc
 import os
 from optparse import OptionParser
-import nexus.numpy_extensions as npe
 
+# Copied from verify_nexus_installation. Modification must done on verify_nexus_installation first
+# Locate and import the closely coupled Nexus module
 def find_nexus_modules():
     import os
     import sys
-    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
-    assert(os.path.exists(nexus_lib))
+    # Prepend the assumed path of a folder containing the closely coupled nexus module to module search path
+    # It points to the top Nexus directory not necessarily the top QMCPACK directory.
+    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..'))
     sys.path.insert(0,nexus_lib)
-    import nexus
+
+    # check import of nexus modules
+    try:
+        import nexus
+    except (ImportError, ModuleNotFoundError):
+        raise ImportError(
+            "Nexus module is required but cannot be imported! Make sure Nexus module available under " + nexus_lib
+        )
     nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
-    assert nexus_lib2==nexus_lib
-#end def find_nexus_modules
 
+    # ensure closely coupled nexus module is in use.
+    if nexus_lib != nexus_lib2:
+        exe_full_path = os.path.abspath(sys.argv[0])
+        raise Exception('Broken Nexus installation! Nexus Python scripts are required to reside in the directory that contains the Nexus module.'
+                        + '\nNexus Python script         : ' + exe_full_path
+                        + '\nNexus module root directory : ' + nexus_lib2)
+
+#end def find_nexus_modules
 
 # Load Nexus modules
 find_nexus_modules()
+import nexus.numpy_extensions as npe
 from nexus.nexus_version import nexus_version
 from nexus.developer import DevBase,obj,error,ci,unavailable
 import nexus.memory as memory

nexus/bin/qdens-radial

@@ -2,18 +2,33 @@
 
 from optparse import OptionParser
 
-
+# Copied from verify_nexus_installation. Modification must done on verify_nexus_installation first
+# Locate and import the closely coupled Nexus module
 def find_nexus_modules():
     import os
     import sys
-    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
-    assert(os.path.exists(nexus_lib))
+    # Prepend the assumed path of a folder containing the closely coupled nexus module to module search path
+    # It points to the top Nexus directory not necessarily the top QMCPACK directory.
+    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..'))
     sys.path.insert(0,nexus_lib)
-    import nexus
+
+    # check import of nexus modules
+    try:
+        import nexus
+    except (ImportError, ModuleNotFoundError):
+        raise ImportError(
+            "Nexus module is required but cannot be imported! Make sure Nexus module available under " + nexus_lib
+        )
     nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
-    assert nexus_lib2==nexus_lib
-#end def find_nexus_modules
 
+    # ensure closely coupled nexus module is in use.
+    if nexus_lib != nexus_lib2:
+        exe_full_path = os.path.abspath(sys.argv[0])
+        raise Exception('Broken Nexus installation! Nexus Python scripts are required to reside in the directory that contains the Nexus module.'
+                        + '\nNexus Python script         : ' + exe_full_path
+                        + '\nNexus module root directory : ' + nexus_lib2)
+
+#end def find_nexus_modules
 
 # Load Nexus modules
 find_nexus_modules()

nexus/bin/qmc-fit

@@ -27,16 +27,32 @@ except (ImportError,RuntimeError):
     plots_available = False
 #end try
 
-
+# Copied from verify_nexus_installation. Modification must done on verify_nexus_installation first
+# Locate and import the closely coupled Nexus module
 def find_nexus_modules():
     import os
     import sys
-    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
-    assert(os.path.exists(nexus_lib))
+    # Prepend the assumed path of a folder containing the closely coupled nexus module to module search path
+    # It points to the top Nexus directory not necessarily the top QMCPACK directory.
+    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..'))
     sys.path.insert(0,nexus_lib)
-    import nexus
+
+    # check import of nexus modules
+    try:
+        import nexus
+    except (ImportError, ModuleNotFoundError):
+        raise ImportError(
+            "Nexus module is required but cannot be imported! Make sure Nexus module available under " + nexus_lib
+        )
     nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
-    assert nexus_lib2==nexus_lib
+
+    # ensure closely coupled nexus module is in use.
+    if nexus_lib != nexus_lib2:
+        exe_full_path = os.path.abspath(sys.argv[0])
+        raise Exception('Broken Nexus installation! Nexus Python scripts are required to reside in the directory that contains the Nexus module.'
+                        + '\nNexus Python script         : ' + exe_full_path
+                        + '\nNexus module root directory : ' + nexus_lib2)
+
 #end def find_nexus_modules
 
 # Load Nexus modules

nexus/bin/qmca

@@ -4,18 +4,33 @@ import os
 import sys
 from optparse import OptionParser
 
-
+# Copied from verify_nexus_installation. Modification must done on verify_nexus_installation first
+# Locate and import the closely coupled Nexus module
 def find_nexus_modules():
     import os
     import sys
-    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
-    assert(os.path.exists(nexus_lib))
+    # Prepend the assumed path of a folder containing the closely coupled nexus module to module search path
+    # It points to the top Nexus directory not necessarily the top QMCPACK directory.
+    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..'))
     sys.path.insert(0,nexus_lib)
-    import nexus
+
+    # check import of nexus modules
+    try:
+        import nexus
+    except (ImportError, ModuleNotFoundError):
+        raise ImportError(
+            "Nexus module is required but cannot be imported! Make sure Nexus module available under " + nexus_lib
+        )
     nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
-    assert nexus_lib2==nexus_lib
-#end def find_nexus_modules
 
+    # ensure closely coupled nexus module is in use.
+    if nexus_lib != nexus_lib2:
+        exe_full_path = os.path.abspath(sys.argv[0])
+        raise Exception('Broken Nexus installation! Nexus Python scripts are required to reside in the directory that contains the Nexus module.'
+                        + '\nNexus Python script         : ' + exe_full_path
+                        + '\nNexus module root directory : ' + nexus_lib2)
+
+#end def find_nexus_modules
 
 # Load Nexus modules
 find_nexus_modules()

nexus/bin/verify_nexus_installation

@@ -0,0 +1,38 @@
+#! /usr/bin/env python3
+
+# Gold implementation. All the Nexus scripts need to be updated once modified.
+# <nexus_root>/bin # contains nexus exectuables
+# <nexus_root>/nexus #contains nexus module files
+# Locate and import the closely coupled Nexus module
+def find_nexus_modules():
+    import os
+    import sys
+    # Prepend the assumed path of a folder containing the closely coupled nexus module to module search path
+    # It points to the top Nexus directory not necessarily the top QMCPACK directory.
+    nexus_lib = os.path.realpath(os.path.join(__file__,'..','..'))
+    sys.path.insert(0,nexus_lib)
+
+    # check import of nexus modules
+    try:
+        import nexus
+    except (ImportError, ModuleNotFoundError):
+        raise ImportError(
+            "Nexus module is required but cannot be imported! Make sure Nexus module available under " + nexus_lib
+        )
+    nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
+
+    # ensure closely coupled nexus module is in use.
+    if nexus_lib != nexus_lib2:
+        exe_full_path = os.path.abspath(sys.argv[0])
+        raise Exception('Broken Nexus installation! Nexus Python scripts are required to reside in the directory that contains the Nexus module.'
+                        + '\nNexus Python script         : ' + exe_full_path
+                        + '\nNexus module root directory : ' + nexus_lib2)
+
+#end def find_nexus_modules
+
+
+if __name__=='__main__':
+    # Load Nexus modules
+    find_nexus_modules()
+    print('Success')
+#end if