MaterialsProject API for pulling down phases based on convex hull
Cifs for all phases
Updates to main readme on setting up venvs and overlays
Add utility for quick plot and comparison of phases and their diffraction patterns
Add default XCA run. Unfortunately, I could not get training to work on tritium due to a library need of cctbx. Will look to address in the future. Traceback below.
(/nsls2/users/pmaffetto/conda_envs/xca) [pmaffetto@tritium project-mmm]$ python mmm-experiments/mmm_experiments/models/xca_training_run.py
Traceback (most recent call last):
File "/nsls2/users/pmaffetto/conda_envs/xca/lib/python3.9/site-packages/boost_adaptbx/boost/python.py", line 31, in import_ext
try: mod = __import__(name)
ImportError: /lib64/libstdc++.so.6: version `GLIBCXX_3.4.26' not found (required by /nsls2/users/pmaffetto/conda_envs/xca/lib/python3.9/lib-dynload/scitbx_array_family_flex_ext.so)
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/nsls2/users/pmaffetto/project-mmm/mmm-experiments/mmm_experiments/models/xca_training_run.py", line 82, in <module>
joint_vae_class_main()
File "/nsls2/users/pmaffetto/project-mmm/mmm-experiments/mmm_experiments/models/xca_training_run.py", line 64, in joint_vae_class_main
metrics = dynamic_training(
File "/nsls2/users/pmaffetto/conda_envs/xca/lib/python3.9/site-packages/xca/ml/torch/training.py", line 308, in dynamic_training
from xca.data_synthesis.dynamic import DynamicDataModule
File "/nsls2/users/pmaffetto/conda_envs/xca/lib/python3.9/site-packages/xca/data_synthesis/dynamic.py", line 4, in <module>
from xca.data_synthesis.builder import single_pattern
File "/nsls2/users/pmaffetto/conda_envs/xca/lib/python3.9/site-packages/xca/data_synthesis/builder.py", line 11, in <module>
from xca.data_synthesis.cctbx import (
File "/nsls2/users/pmaffetto/conda_envs/xca/lib/python3.9/site-packages/xca/data_synthesis/cctbx.py", line 5, in <module>
import cctbx.uctbx
File "/nsls2/users/pmaffetto/conda_envs/xca/lib/python3.9/site-packages/cctbx/uctbx/__init__.py", line 2, in <module>
import cctbx.array_family.flex # import dependency
File "/nsls2/users/pmaffetto/conda_envs/xca/lib/python3.9/site-packages/cctbx/array_family/flex.py", line 2, in <module>
import scitbx.array_family.flex
File "/nsls2/users/pmaffetto/conda_envs/xca/lib/python3.9/site-packages/scitbx/array_family/flex.py", line 12, in <module>
bp.import_ext("scitbx_array_family_flex_ext")
File "/nsls2/users/pmaffetto/conda_envs/xca/lib/python3.9/site-packages/boost_adaptbx/boost/python.py", line 40, in import_ext
raise ImportError(
ImportError: __import__("scitbx_array_family_flex_ext"): /lib64/libstdc++.so.6: version `GLIBCXX_3.4.26' not found (required by /nsls2/users/pmaffetto/conda_envs/xca/lib/python3.9/lib-dynload/scitbx_array_family_flex_ext.so)
sys.path:
/nsls2/users/pmaffetto/project-mmm/mmm-experiments/mmm_experiments/models
/nsls2/users/pmaffetto/conda_envs/xca/lib/python39.zip
/nsls2/users/pmaffetto/conda_envs/xca/lib/python3.9
/nsls2/users/pmaffetto/conda_envs/xca/lib/python3.9/lib-dynload
/nsls2/users/pmaffetto/.local/lib/python3.9/site-packages
/nsls2/users/pmaffetto/conda_envs/xca/lib/python3.9/site-packages
/tmp/tmp3ltvpba0
Additions: