ATK installation

[simin]

Dear ATK users

I tried to install QuantumATK on our server.  The installation was successful.

However when I run atkpython, I get following errors

Traceback (most recent call last):
  File "<string>", line 1, in <module>
  File "zipdir/NL/__init__.py", line 1208, in startupInteractive
  File "<string>", line 1, in <module>
  File "<frozen importlib._bootstrap>", line 991, in _find_and_load
  File "<frozen importlib._bootstrap>", line 975, in _find_and_load_unlocked
  File "<frozen importlib._bootstrap>", line 655, in _load_unlocked
  File "<frozen importlib._bootstrap>", line 618, in _load_backward_compatible
  File "<frozen zipimport>", line 281, in load_module
  File "zipdir/QuantumATK.py", line 44, in <module>
  File "<frozen importlib._bootstrap>", line 991, in _find_and_load
  File "<frozen importlib._bootstrap>", line 975, in _find_and_load_unlocked
  File "<frozen importlib._bootstrap>", line 655, in _load_unlocked
  File "<frozen importlib._bootstrap>", line 618, in _load_backward_compatible
  File "<frozen zipimport>", line 281, in load_module
  File "zipdir/NL/CommonConcepts/Configurations/SQSTools.py", line 14, in <module>
  File "<frozen importlib._bootstrap>", line 991, in _find_and_load
  File "<frozen importlib._bootstrap>", line 975, in _find_and_load_unlocked
  File "<frozen importlib._bootstrap>", line 655, in _load_unlocked
  File "<frozen importlib._bootstrap>", line 618, in _load_backward_compatible
  File "<frozen zipimport>", line 281, in load_module
  File "zipdir/NL/Dynamics/CrystalStructurePrediction/CrystalStructurePrediction.py", line 8, in <module>
  File "build/lib/python3.8/site-packages/pymatgen-2019.4.11-py3.8-linux-x86_64.egg/pymatgen/__init__.py", line 34, in <module>
  File "build/lib/python3.8/site-packages/pymatgen-2019.4.11-py3.8-linux-x86_64.egg/pymatgen/__init__.py", line 31, in _load_pmg_settings
TypeError: 'NoneType' object is not iterable


The system of our server is CentOS Linux.

Any comments are welcome.

Best,
Simin

[filipr]

I'm not certain, but it appears that the pymatgen library tries to look for pymatgen or VASP specific settings in your environment.  Be sure that you do not have the following environment variables set/defined before running atkpython:

• Any variable starting with PMG_
• VASP_PSP_DIR, MAPI_KEY and DEFAULT_FUNCTIONAL

If these are set in e.g. your ~/.bashrc file you must either remove the definitions from the that file or manually unset them before running atkpython.