I try to use molpy to generate a molden file from a MOLCAS RasOrb file.
I have the following error with the h2-cas.RasOrb example file:
Traceback (most recent call last):
File "/.../Library/Python/3.6/bin/penny", line 4, in import('pkg_resources').run_script('molpy==2.0a0', 'penny')
File "/opt/local/Library/Frameworks/Python.framework/Versions/3.6/lib/python3.6/site-packages/pkg_resources/init.py", line 739, in run_script
self.require(requires)[0].run_script(script_name, ns)
File "/opt/local/Library/Frameworks/Python.framework/Versions/3.6/lib/python3.6/site-packages/pkg_resources/init.py", line 1507, in run_script
exec(script_code, namespace, namespace)
File "/.../Library/Python/3.6/lib/python/site-packages/molpy-2.0a0-py3.6.egg/EGG-INFO/scripts/penny", line 392, in
File "/.../Library/Python/3.6/lib/python/site-packages/molpy-2.0a0-py3.6.egg/EGG-INFO/scripts/penny", line 340, in driver
File "/.../Library/Python/3.6/lib/python/site-packages/molpy-2.0a0-py3.6.egg/molpy/molden.py", line 46, in write
NameError: name 'DataNotAvailable' is not defined
I am on a Mac with python, scipy, etc. installed from macport.
The command used is:
penny -o h2-cas.molden -c molden -f h2-cas.RasOrb
in the same condition, the h2-cas.h5 file runs fine.
Hi,
I try to use molpy to generate a molden file from a MOLCAS RasOrb file. I have the following error with the h2-cas.RasOrb example file: Traceback (most recent call last): File "/.../Library/Python/3.6/bin/penny", line 4, in
import('pkg_resources').run_script('molpy==2.0a0', 'penny')
File "/opt/local/Library/Frameworks/Python.framework/Versions/3.6/lib/python3.6/site-packages/pkg_resources/init.py", line 739, in run_script
self.require(requires)[0].run_script(script_name, ns)
File "/opt/local/Library/Frameworks/Python.framework/Versions/3.6/lib/python3.6/site-packages/pkg_resources/init.py", line 1507, in run_script
exec(script_code, namespace, namespace)
File "/.../Library/Python/3.6/lib/python/site-packages/molpy-2.0a0-py3.6.egg/EGG-INFO/scripts/penny", line 392, in
File "/.../Library/Python/3.6/lib/python/site-packages/molpy-2.0a0-py3.6.egg/EGG-INFO/scripts/penny", line 340, in driver
File "/.../Library/Python/3.6/lib/python/site-packages/molpy-2.0a0-py3.6.egg/molpy/molden.py", line 46, in write
NameError: name 'DataNotAvailable' is not defined
I am on a Mac with python, scipy, etc. installed from macport. The command used is: penny -o h2-cas.molden -c molden -f h2-cas.RasOrb
in the same condition, the h2-cas.h5 file runs fine.
Have you an idea?
Regards,
Jean-Pierre