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

Refactor interface_reactions module, add support for Plotly #2233

Merged
merged 9 commits into from
Sep 8, 2021
Merged

Refactor interface_reactions module, add support for Plotly #2233

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
9 commits
Select commit Hold shift + click to select a range
ade6f16
refactor InterfacialReactivity, add GrandPotentialInterfacialReactivity
mattmcdermott Sep 2, 2021
835e421
Implement plotly plotting for interface reaction, remove duplicate func
mattmcdermott Sep 3, 2021
9d5d9e2
Fix to GrandPotentialInterfacialReactivity
mattmcdermott Sep 3, 2021
44ffeee
re-format tests
mattmcdermott Sep 7, 2021
378d39e
fix tests, add better typing
mattmcdermott Sep 7, 2021
4069933
fix typing bug
mattmcdermott Sep 7, 2021
3c718d4
fix htmlify in chempot_diagram
mattmcdermott Sep 7, 2021
c7fba86
re-run black
mattmcdermott Sep 7, 2021
8492558
bug fix to accomodate htmlify
mattmcdermott Sep 8, 2021
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Jump to
Jump to file
Failed to load files.
Diff view
Diff view
5 changes: 3 additions & 2 deletions pymatgen/analysis/chempot_diagram.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -32,10 +32,11 @@
from plotly.graph_objects import Scatter, Scatter3d, Mesh3d, Figure
from scipy.spatial import ConvexHull, HalfspaceIntersection

from pymatgen.analysis.phase_diagram import PDPlotter, PhaseDiagram, PDEntry
from pymatgen.analysis.phase_diagram import PhaseDiagram, PDEntry
from pymatgen.core.composition import Composition, Element
from pymatgen.entries.computed_entries import ComputedEntry
from pymatgen.util.coord import Simplex
from pymatgen.util.string import htmlify

with open(os.path.join(os.path.dirname(__file__), "..", "util", "plotly_chempot_layouts.json")) as f:
plotly_layouts = json.load(f)
Expand Down Expand Up @@ -473,7 +474,7 @@ def _get_min_entries_and_el_refs(
@staticmethod
def _get_annotation(ann_loc: np.ndarray, formula: str) -> Dict[str, Union[str, float]]:
"""Returns a Plotly annotation dict given a formula and location"""
formula = PDPlotter._htmlize_formula(formula)
formula = htmlify(formula)
annotation = plotly_layouts["default_annotation_layout"].copy()
annotation.update({"x": ann_loc[0], "y": ann_loc[1], "text": formula})
if len(ann_loc) == 3:
Expand Down