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Refine find_nexus_module search locations and error handling #5767

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Merged
prckent merged 10 commits into from
Feb 6, 2026
+276 −41
Merged

Refine find_nexus_module search locations and error handling #5767

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0441e82
Introduce nexus_modules to handle consistent nexus module searching b…
ye-luo Jan 28, 2026
bd9bd9f
Keep find_nexus_module within each Nexus script. Gold implementation …
ye-luo Jan 29, 2026
646ad70
Introduce verify_nexus_installation
ye-luo Jan 29, 2026
27ea395
Merge remote-tracking branch 'origin/develop' into consolidate-nexus-…
ye-luo Feb 3, 2026
4ada190
Revert changes in nxs-test
ye-luo Feb 3, 2026
c5f7527
Remove verify_nexus_installation
ye-luo Feb 3, 2026
0df99b5
Refine based on review.
ye-luo Feb 4, 2026
437e5cc
Refine printout
ye-luo Feb 4, 2026
2c45257
Brief concise message.
ye-luo Feb 5, 2026
f509870
Merge remote-tracking branch 'origin/develop' into consolidate-nexus-…
ye-luo Feb 5, 2026
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13 changes: 1 addition & 12 deletions nexus/bin/eshdf
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Original file line number Diff line number Diff line change
Expand Up @@ -8,19 +8,8 @@ from optparse import OptionParser
# Non-standard Python library imports
import numpy as np


def find_nexus_modules():
import os
import sys
nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
assert(os.path.exists(nexus_lib))
sys.path.insert(0,nexus_lib)
import nexus
nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
assert nexus_lib2==nexus_lib
#end def find_nexus_modules

# Load Nexus modules
from nexus_modules import find_nexus_modules
find_nexus_modules()
from nexus.nexus_version import nexus_version
from nexus.developer import obj,log,warn,error,ci
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27 changes: 27 additions & 0 deletions nexus/bin/nexus_modules.py
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Original file line number Diff line number Diff line change
@@ -0,0 +1,27 @@
#! /usr/bin/env python3

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!"
)
nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))

# ensure closely coupled nexus module is in use.
if nexus_lib != nexus_lib2:
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@brockdyer03 brockdyer03 Jan 28, 2026

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This is the line that is probably going to continue failing if the executables get moved. The enforcement of location of the current file with the location of Nexus means that this will likely still result in a failure if the executables are moved.

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@ye-luo ye-luo Jan 28, 2026

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Unfortunately that is a current requirement.

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@jtkrogel jtkrogel Jan 29, 2026

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We should keep the strict association in this PR. We can remove it in a following PR once a decision is made.

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
13 changes: 1 addition & 12 deletions nexus/bin/nxs-redo
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Original file line number Diff line number Diff line change
Expand Up @@ -4,19 +4,8 @@ import os
from optparse import OptionParser


def find_nexus_modules():
import os
import sys
nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
assert(os.path.exists(nexus_lib))
sys.path.insert(0,nexus_lib)
import nexus
nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
assert nexus_lib2==nexus_lib
#end def find_nexus_modules


# Get Nexus version
from nexus_modules import find_nexus_modules
find_nexus_modules()
from nexus.nexus_version import nexus_version

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14 changes: 1 addition & 13 deletions nexus/bin/nxs-sim
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Expand Up @@ -3,20 +3,8 @@
import os
from optparse import OptionParser


def find_nexus_modules():
import os
import sys
nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
assert(os.path.exists(nexus_lib))
sys.path.insert(0,nexus_lib)
import nexus
nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
assert nexus_lib2==nexus_lib
#end def find_nexus_modules


# Load Nexus modules
from nexus_modules import find_nexus_modules
find_nexus_modules()
from nexus.nexus_version import nexus_version
from nexus.developer import obj
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24 changes: 1 addition & 23 deletions nexus/bin/nxs-test
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Expand Up @@ -2178,17 +2178,7 @@ def regenerate_reference(update=False):

#end def regenerate_reference





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

from nexus_modules import find_nexus_modules

def import_nexus_module(module_name):
import importlib
Expand Down Expand Up @@ -2220,18 +2210,6 @@ 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
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@jtkrogel jtkrogel Jan 29, 2026

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Why is this deleted?

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@jtkrogel jtkrogel Feb 2, 2026

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Please reply. This should not be removed.

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@ye-luo ye-luo Feb 2, 2026

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The replaced find_nexus_module did the work already.

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@ye-luo ye-luo Feb 3, 2026

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Due to the current requirement of nxs-test that exception should not be raise by itself. The gold implementation can not be used and kept by nxs-test. I reverted most of the changes in nxs-test.

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
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15 changes: 2 additions & 13 deletions nexus/bin/qdens
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Expand Up @@ -3,22 +3,11 @@
import gc
import os
from optparse import OptionParser
import nexus.numpy_extensions as npe

def find_nexus_modules():
import os
import sys
nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
assert(os.path.exists(nexus_lib))
sys.path.insert(0,nexus_lib)
import nexus
nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
assert nexus_lib2==nexus_lib
#end def find_nexus_modules


# Load Nexus modules
from nexus_modules import find_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
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14 changes: 1 addition & 13 deletions nexus/bin/qdens-radial
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Expand Up @@ -2,20 +2,8 @@

from optparse import OptionParser


def find_nexus_modules():
import os
import sys
nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
assert(os.path.exists(nexus_lib))
sys.path.insert(0,nexus_lib)
import nexus
nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
assert nexus_lib2==nexus_lib
#end def find_nexus_modules


# Load Nexus modules
from nexus_modules import find_nexus_modules
find_nexus_modules()
from nexus.nexus_version import nexus_version
from nexus.developer import DevBase,obj,error,ci,unavailable
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12 changes: 1 addition & 11 deletions nexus/bin/qmc-fit
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Expand Up @@ -28,18 +28,8 @@ except (ImportError,RuntimeError):
#end try


def find_nexus_modules():
import os
import sys
nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
assert(os.path.exists(nexus_lib))
sys.path.insert(0,nexus_lib)
import nexus
nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
assert nexus_lib2==nexus_lib
#end def find_nexus_modules

# Load Nexus modules
from nexus_modules import find_nexus_modules
find_nexus_modules()
from nexus.nexus_version import nexus_version
from nexus.developer import DevBase,obj,log,warn,error
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14 changes: 1 addition & 13 deletions nexus/bin/qmca
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Original file line number Diff line number Diff line change
Expand Up @@ -4,20 +4,8 @@ import os
import sys
from optparse import OptionParser


def find_nexus_modules():
import os
import sys
nexus_lib = os.path.realpath(os.path.join(__file__,'..','..','..','nexus'))
assert(os.path.exists(nexus_lib))
sys.path.insert(0,nexus_lib)
import nexus
nexus_lib2 = os.path.realpath(os.path.join(nexus.__file__,'..','..'))
assert nexus_lib2==nexus_lib
#end def find_nexus_modules


# Load Nexus modules
from nexus_modules import find_nexus_modules
find_nexus_modules()
from nexus.nexus_version import nexus_version
from nexus.developer import DevBase,obj,unavailable
Expand Down
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