Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

compute_struct_fingerprints.py: cannot insert material_id, already exists #30

Closed
pbenner opened this issue May 7, 2023 · 0 comments · Fixed by #31
Closed

compute_struct_fingerprints.py: cannot insert material_id, already exists #30

pbenner opened this issue May 7, 2023 · 0 comments · Fixed by #31
Labels
bug Something isn't working data Data loading and processing

Comments

@pbenner
Copy link
Collaborator

pbenner commented May 7, 2023

Seems that fetch_process_wbm_dataset.py requires me to run compute_struct_fingerprints.py first. However, I get the following error:

> python scripts/compute_struct_fingerprints.py
Traceback (most recent call last):
  File "/home/pbenner/Source/tmp/matbench-discovery/scripts/compute_struct_fingerprints.py", line 133, in <module>
    df_out.reset_index().to_json(f"{out_dir}/site-stats.json.gz")
  File "/home/pbenner/.local/opt/anaconda3/envs/crysfeat/lib/python3.10/site-packages/pandas/core/frame.py", line 6219, in reset_index
    new_obj.insert(
  File "/home/pbenner/.local/opt/anaconda3/envs/crysfeat/lib/python3.10/site-packages/pandas/core/frame.py", line 4782, in insert
    raise ValueError(f"cannot insert {column}, already exists")
ValueError: cannot insert material_id, already exists
@pbenner pbenner changed the title compute_struct_fingerprints.py: compute_struct_fingerprints.py: cannot insert material_id, already exists May 7, 2023
janosh added a commit that referenced this issue May 7, 2023
@janosh
fix compute_struct_fingerprints.py: cannot insert material_id, alread…
c5eda47 
…y exists (closes #30)
@janosh janosh mentioned this issue May 7, 2023
Merged
@janosh janosh added bug Something isn't working data Data loading and processing labels May 7, 2023
@janosh janosh closed this as completed in #31 May 7, 2023
janosh added a commit that referenced this issue May 7, 2023
@janosh
Fix compute_struct_fingerprints.py: cannot insert material_id, al…
392aedb 
…ready exists (#31)

* fix compute_struct_fingerprints.py: cannot insert material_id, already exists (closes #30)

* add ruff rule sets

pep8-naming
pandas-vet
flakes8-pyi
flake8-return

* add rows=2 x cols=4 version of each-scatter-models

* add rows=2 x cols=4 version of hist-clf-(pred|true)-hull-dist-models

* fix CI assert list(df_metrics) == [*models, "metric"]
E       AssertionError: assert ['MEGNet', 'C... 'Voronoi RF'] == ['MEGNet', 'C...RF', 'metric']
E         Right contains one more item: 'metric'
E         Full diff:
E         - ['MEGNet', 'CGCNN', 'Voronoi RF', 'metric']
E         ?                                 ----------
E         + ['MEGNet', 'CGCNN', 'Voronoi RF']
janosh added a commit that referenced this issue Jun 20, 2023
@janosh
Fix compute_struct_fingerprints.py: cannot insert material_id, al…
65f2865 
…ready exists (#31)

* fix compute_struct_fingerprints.py: cannot insert material_id, already exists (closes #30)

* add ruff rule sets

pep8-naming
pandas-vet
flakes8-pyi
flake8-return

* add rows=2 x cols=4 version of each-scatter-models

* add rows=2 x cols=4 version of hist-clf-(pred|true)-hull-dist-models

* fix CI assert list(df_metrics) == [*models, "metric"]
E       AssertionError: assert ['MEGNet', 'C... 'Voronoi RF'] == ['MEGNet', 'C...RF', 'metric']
E         Right contains one more item: 'metric'
E         Full diff:
E         - ['MEGNet', 'CGCNN', 'Voronoi RF', 'metric']
E         ?                                 ----------
E         + ['MEGNet', 'CGCNN', 'Voronoi RF']
janosh added a commit that referenced this issue Jun 20, 2023
@janosh
Fix compute_struct_fingerprints.py: cannot insert material_id, al…
6d30216 
…ready exists (#31)

* fix compute_struct_fingerprints.py: cannot insert material_id, already exists (closes #30)

* add ruff rule sets

pep8-naming
pandas-vet
flakes8-pyi
flake8-return

* add rows=2 x cols=4 version of each-scatter-models

* add rows=2 x cols=4 version of hist-clf-(pred|true)-hull-dist-models

* fix CI assert list(df_metrics) == [*models, "metric"]
E       AssertionError: assert ['MEGNet', 'C... 'Voronoi RF'] == ['MEGNet', 'C...RF', 'metric']
E         Right contains one more item: 'metric'
E         Full diff:
E         - ['MEGNet', 'CGCNN', 'Voronoi RF', 'metric']
E         ?                                 ----------
E         + ['MEGNet', 'CGCNN', 'Voronoi RF']
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
bug Something isn't working data Data loading and processing
Projects
None yet
Milestone
No milestone
2 participants
@pbenner @janosh