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Fix missing potcar_summary_stats.json.gz in setup.package_data #3372

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merged 3 commits into from
Oct 4, 2023
Merged

Fix missing potcar_summary_stats.json.gz in setup.package_data #3372

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7ca6b6d
fix bare URLS
janosh Oct 3, 2023
7946198
add pymatgen/io/vasp/potcar_summary_stats.json.gz to setup.package_data
janosh Oct 4, 2023
d4d9d5e
tasks.py remove outdated invoke functions
janosh Oct 4, 2023
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3 changes: 1 addition & 2 deletions .pre-commit-config.yaml
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Expand Up @@ -57,7 +57,6 @@ repos:
# MD013: line too long
# MD024: Multiple headings with the same content
# MD033: no inline HTML
# MD034: Bare URL used
# MD041: first line in a file should be a top-level heading
# MD025: single title
args: [--disable, MD013, MD024, MD025, MD033, MD034, MD041, "--"]
args: [--disable, MD013, MD024, MD025, MD033, MD041, "--"]
28 changes: 14 additions & 14 deletions CHANGES.md
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Expand Up @@ -10,33 +10,33 @@ nav_order: 4

### 🐛 Bug Fixes

- Revert `openbabel.OBAlign()` in `molecule_matcher.py` to use positional args for `includeH`, `symmetry` by @janosh in https://github.com/materialsproject/pymatgen/pull/3353
- Fix MPMD set bug by @MichaelWolloch in https://github.com/materialsproject/pymatgen/pull/3355
- Fix `TestMPResterNewBasic` + `AseAtomsAdaptor` test errors and `TransformedStructure.from_snl` overwriting `hist` variable by @janosh in https://github.com/materialsproject/pymatgen/pull/3362
- Fix `TypeError`: can only join an iterable with AECCAR in `VolumetricData.write_file` by @chiang-yuan in https://github.com/materialsproject/pymatgen/pull/3343
- Revert `openbabel.OBAlign()` in `molecule_matcher.py` to use positional args for `includeH`, `symmetry` by @janosh in <https://github.com/materialsproject/pymatgen/pull/3353>
- Fix MPMD set bug by @MichaelWolloch in <https://github.com/materialsproject/pymatgen/pull/3355>
- Fix `TestMPResterNewBasic` + `AseAtomsAdaptor` test errors and `TransformedStructure.from_snl` overwriting `hist` variable by @janosh in <https://github.com/materialsproject/pymatgen/pull/3362>
- Fix `TypeError`: can only join an iterable with AECCAR in `VolumetricData.write_file` by @chiang-yuan in <https://github.com/materialsproject/pymatgen/pull/3343>

### 🛠 Enhancements

- Don't rely on `jsanitize` in `Atoms` <--> `Structure` object interconversion by @Andrew-S-Rosen in https://github.com/materialsproject/pymatgen/pull/3359
- Breaking: New method of POTCAR validation by @esoteric-ephemera in https://github.com/materialsproject/pymatgen/pull/3351
- Add alias `.to_file()` for `.to()` method of structures and molecules by @QuantumChemist in https://github.com/materialsproject/pymatgen/pull/3356
- Don't rely on `jsanitize` in `Atoms` <--> `Structure` object interconversion by @Andrew-S-Rosen in <https://github.com/materialsproject/pymatgen/pull/3359>
- Breaking: New method of POTCAR validation by @esoteric-ephemera in <https://github.com/materialsproject/pymatgen/pull/3351>
- Add alias `.to_file()` for `.to()` method of structures and molecules by @QuantumChemist in <https://github.com/materialsproject/pymatgen/pull/3356>

### 🧹 House-Keeping

- Chargemol minor refactor by @janosh in https://github.com/materialsproject/pymatgen/pull/3357
- Breaking typo fix: `Targe(tt->t)edPenaltiedAbundanceChemenvStrategy` by @janosh in https://github.com/materialsproject/pymatgen/pull/3360
- Fix undiscovered tests by @janosh in https://github.com/materialsproject/pymatgen/pull/3369
- Chargemol minor refactor by @janosh in <https://github.com/materialsproject/pymatgen/pull/3357>
- Breaking typo fix: `Targe(tt->t)edPenaltiedAbundanceChemenvStrategy` by @janosh in <https://github.com/materialsproject/pymatgen/pull/3360>
- Fix undiscovered tests by @janosh in <https://github.com/materialsproject/pymatgen/pull/3369>

### 🏥 Package Health

- Bump min `numpy` to v1.25.0 by @janosh in https://github.com/materialsproject/pymatgen/pull/3352
- Bump min `numpy` to v1.25.0 by @janosh in <https://github.com/materialsproject/pymatgen/pull/3352>

## New Contributors

- @esoteric-ephemera made their first contribution in https://github.com/materialsproject/pymatgen/pull/3351
- @QuantumChemist made their first contribution in https://github.com/materialsproject/pymatgen/pull/3356
- @esoteric-ephemera made their first contribution in <https://github.com/materialsproject/pymatgen/pull/3351>
- @QuantumChemist made their first contribution in <https://github.com/materialsproject/pymatgen/pull/3356>

**Full Changelog**: https://github.com/materialsproject/pymatgen/compare/v2023.9.25...v2023.10.3
**Full Changelog**: <https://github.com/materialsproject/pymatgen/compare/v2023.9.25...v2023.10.3>

## v2023.9.25

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28 changes: 14 additions & 14 deletions docs/CHANGES.md
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2 changes: 1 addition & 1 deletion setup.py
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Expand Up @@ -106,7 +106,7 @@
"pymatgen.entries": ["*.json.gz", "*.yaml", "data/*.json"],
"pymatgen.core": ["*.json"],
"pymatgen": ["py.typed"],
"pymatgen.io.vasp": ["*.yaml", "*.json"],
"pymatgen.io.vasp": ["*.yaml", "*.json", "*.json.gz"],
"pymatgen.io.feff": ["*.yaml"],
"pymatgen.io.cp2k": ["*.yaml"],
"pymatgen.io.lobster": ["lobster_basis/*.yaml"],
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54 changes: 0 additions & 54 deletions tasks.py
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Expand Up @@ -66,46 +66,6 @@ def make_doc(ctx):
ctx.run("rm -rf doctrees", warn=True)


@task
def make_dash(ctx):
"""Make customized doc version for Dash.

:param ctx:
"""
ctx.run("cp docs_rst/conf-docset.py docs_rst/conf.py")
make_doc(ctx)
ctx.run("rm docs/_static/pymatgen.docset.tgz", warn=True)
ctx.run("doc2dash docs -n pymatgen -i docs/_images/pymatgen.svg -u https://pymatgen.org/")
plist = "pymatgen.docset/Contents/Info.plist"
xml = []
with open(plist) as file:
for line in file:
xml.append(line.strip())
if line.strip() == "<dict>":
xml.append("<key>dashIndexFilePath</key>")
xml.append("<string>index.html</string>")
with open(plist, "w") as file:
file.write("\n".join(xml))
ctx.run('tar --exclude=".DS_Store" -cvzf pymatgen.tgz pymatgen.docset')
ctx.run("rm -r pymatgen.docset")
ctx.run("cp docs_rst/conf-normal.py docs_rst/conf.py")


@task
def contribute_dash(ctx, version):
make_dash(ctx)
ctx.run("cp pymatgen.tgz ../Dash-User-Contributions/docsets/pymatgen/pymatgen.tgz")
with cd("../Dash-User-Contributions/docsets/pymatgen"):
with open("docset.json") as file:
data = json.load(file)
data["version"] = version
with open("docset.json", "w") as file:
json.dump(data, file, indent=4)
ctx.run(f'git commit --no-verify -a -m "Update to v{version}"')
ctx.run("git push")
ctx.run("rm pymatgen.tgz")


@task
def submit_dash_pr(ctx, version):
with cd("../Dash-User-Contributions/docsets/pymatgen"):
Expand All @@ -121,20 +81,6 @@ def submit_dash_pr(ctx, version):
print(response.text)


@task
def update_doc(ctx):
"""
Update the web documentation.

:param ctx:
"""
ctx.run("cp docs_rst/conf-normal.py docs_rst/conf.py")
make_doc(ctx)
ctx.run("git add .")
ctx.run('git commit -a -m "Update docs"')
ctx.run("git push")


@task
def publish(ctx):
"""
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