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View Code? Open in Web Editor NEWSoftware for evaluating pareto-optimal synthesis pathways
License: Apache License 2.0
Software for evaluating pareto-optimal synthesis pathways
License: Apache License 2.0
Not essential, but might help people to get up and running sooner if there's a dependency issue so they can install a known set of compatible dependencies via pip install -r requirements.txt
as a last resort.
I think it would be nice to be able to display known syntheses alongside the plot. Structural information is often missing from these, but I think even a table of synthesis of equivalent compositions would be helpful.
Installed piro via:
conda create -n piro python==3.7
conda activate piro
pip install piro
from piro.route import SynthesisRoutes
--------------------------------------------------------------------------- TypeError Traceback (most recent call last) ~\AppData\Local\Temp/ipykernel_27028/3824750463.py in <module> 1 import pandas as pd ----> 2 from piro.route import SynthesisRoutes 3 pd.set_option('display.width', 700) 4 pd.set_option('display.max_colwidth', 300) ~\Miniconda3\envs\piro\lib\site-packages\piro\route.py in <module> 7 import json 8 ----> 9 from pymatgen.core import Composition 10 from pymatgen.analysis.phase_diagram import PhaseDiagram 11 from pymatgen.util.string import latexify ~\Miniconda3\envs\piro\lib\site-packages\pymatgen\core\__init__.py in <module> 59 60 ---> 61 SETTINGS = _load_pmg_settings() 62 locals().update(SETTINGS) ~\Miniconda3\envs\piro\lib\site-packages\pymatgen\core\__init__.py in _load_pmg_settings() 49 with open(SETTINGS_FILE) as f: 50 d_yml = yaml.safe_load(f) ---> 51 d.update(d_yml) 52 except OSError: 53 # If there are any errors, default to using environment variables TypeError: 'NoneType' object is not iterable
Hi!
I am encountering a problem when running the BaTiO3 notebook.
After the imports, running
router = SynthesisRoutes(
mp_id,
confine_to_icsd=True,
confine_to_stables=True,
explicit_includes=[TiO2_rutile,BaCO3_beta,TiO_ordered, BaTi2O5],
exclude_compositions=['BaTiO3'],
allow_gas_release=True,
confine_competing_to_icsd=False,
add_elements=['C']
)
returns an IndexError with traceback:
IndexError Traceback (most recent call last)
10 TiO2_rutile = 'mp-2657' # Additional relevant phase to explicitly include
11 BaCO3_beta = 'mp-4559' # Additional relevant phase to explicitly include
----> 13 router = SynthesisRoutes(
14 mp_id,
15 confine_to_icsd=True,
16 confine_to_stables=True,
17 explicit_includes=[TiO2_rutile,BaCO3_beta,TiO_ordered, BaTi2O5],
18 exclude_compositions=['BaTiO3'],
19 allow_gas_release=True,
20 confine_competing_to_icsd=False,
21 add_elements=['C']
22 )
File .\site-packages\piro\route.py:129, in SynthesisRoutes.__init__(self, target_entry_id, confine_to_icsd, confine_to_stables, hull_distance, simple_precursors, explicit_includes, exclude_compositions, allow_gas_release, add_elements, flexible_competition, entries, epitaxies, similarities, sigma, transport_constant, custom_target_entry, confine_competing_to_icsd)
126 else:
127 self.elts = list(self.target_entry.composition.as_dict().keys())
--> 129 self.get_precursor_library()
130 print("Precursor library ready.")
131 self.epitaxies = (
132 epitaxies
133 if epitaxies
134 else get_epitaxies(self.precursor_library, self.target_entry)
...
194 return self.custom_target_entry
195 else:
--> 196 return [e for e in self.entries if e.entry_id == self.target_entry_id][0]
IndexError: list index out of range
Any idea on how to fix this?
Was attempting to run the BaTiO3 notebook on colab and have had some errors installing from pip as that notebooks do not match the release.
---------------------------------------------------------------------------
TypeError Traceback (most recent call last)
<ipython-input-17-d8c3c8f46d03> in <module>()
7 allow_gas_release=True,
8 confine_competing_to_icsd=False,
----> 9 add_elements=['C']
10 )
TypeError: __init__() got an unexpected keyword argument 'confine_competing_to_icsd'
Just gonna leave this to track issue derivative from #45 .
MP_API_KEY = '' #@param {type:"string"}
!pmg config --add PMG_MAPI_KEY {MP_API_KEY}
Traceback (most recent call last): File "/usr/local/bin/pmg", line 5, in <module> from pymatgen.cli.pmg import main File "/usr/local/lib/python3.7/dist-packages/pymatgen/cli/pmg.py", line 15, in <module> from pymatgen.core import SETTINGS File "/usr/local/lib/python3.7/dist-packages/pymatgen/core/__init__.py", line 61, in <module> SETTINGS = _load_pmg_settings() File "/usr/local/lib/python3.7/dist-packages/pymatgen/core/__init__.py", line 51, in _load_pmg_settings d.update(d_yml) TypeError: 'NoneType' object is not iterable
Workaround is to just use export MAPI_KEY=<your API key>
, but then another error ensues (which appears regardless of using Google Colab or not). See #58
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