Support up to pandas 3 - #100

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pmrv wants to merge 4 commits into
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pmrv:claude/sleepy-dijkstra-luopd2
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Support up to pandas 3#100
pmrv wants to merge 4 commits into
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pmrv:claude/sleepy-dijkstra-luopd2

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@pmrvpmrv commented Jul 15, 2026

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Pull Request Template

Thank you for contributing to our project! Please review the checklist and fill out the details below.

Description of Changes

Widens the pandas requirement in setup.py from pandas<=2.0 to pandas>=2,<4, covering the whole pandas 2.x and 3.x series.

The codebase was audited for pandas 3 blockers; none were found:

No use of APIs removed in pandas 2/3 (DataFrame.append, applymap, Series.iteritems, delim_whitespace, .ix).
No chained assignment — all DataFrame writes go through df[col] = ... or df.loc[mask, col] = ..., so pandas 3's enforced Copy-on-Write does not change behavior.
All .map() calls operate on Series/Index objects, so nothing depends on DataFrame.map (introduced in 2.1), keeping the 2.0 lower bound valid.
Legacy pickled reference DataFrames (tests/*.pckl.gzip, [data/exmpl_df.pckl.gzip](https://github.com/pmrv/python-ace/blob/claude/sleepy-dijkstra-luopd2/data/exmpl_df.pckl.gzip)) load correctly under pandas 3, with object dtype preserved.
The existing numpy<=1.26.4 pin satisfies pandas 3's numpy ≥1.26 requirement.

Also installs the vendored lib/maxvolpy explicitly in the test workflow: pip install . does not run the custom setup.py install hook, so test_activelearning/test_activeexploration failed collection in CI with ModuleNotFoundError: maxvolpy.

Checklist

  • Code is well-documented.
  • All tests have been run and passed.
  • Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

  • The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
  • The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

Thank you for your contribution!

pmrvand others added 4 commits February 25, 2025 21:41
Static review and the test suite show no pandas 3 blockers: no removed
APIs, no chained assignment (Copy-on-Write safe), all .map() usage is on
Series, and legacy pickled dataframes still load. Verified by running
the test suite under pandas 2.0.3 and 3.0.3.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
pip install . does not run the custom setup.py install hook that
installs lib/maxvolpy, so test collection failed with
ModuleNotFoundError for test_activelearning and test_activeexploration.
Install it explicitly after the main package.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
UnitCellFilter moved from ase.constraints to ase.filters in ase 3.23;
try the new location first and fall back for older ase.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
@pmrvpmrv changed the title Claude/sleepy dijkstra luopd2Support up to pandas 3Jul 15, 2026
@pmrv

pmrv commented Jul 15, 2026

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There's some drive-by fixes for the CI too. Not sure if those were only important for my repo or also here.

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@pmrv@claude
, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Add copy buttons to all
 blocks\n(function() {\n function addCopyButtons() {\n document.querySelectorAll('pre code').forEach(function(codeBlock) {\n if (codeBlock.parentElement.hasAttribute('data-copy-added')) return;\n codeBlock.parentElement.setAttribute('data-copy-added', 'true');\n \n var btn = document.createElement('button');\n btn.textContent = 'Copy';\n btn.style.cssText = 'position:absolute;top:4px;right:4px;padding:2px 8px;font-size:11px;background:#4ecdc4;border:none;border-radius:4px;color:#1a1a2e;cursor:pointer;opacity:0.7;transition:opacity 0.2s;';\n btn.onmouseover = function() { this.style.opacity = '1'; };\n btn.onmouseout = function() { this.style.opacity = '0.7'; };\n btn.onclick = function() {\n navigator.clipboard.writeText(codeBlock.textContent).then(function() {\n btn.textContent = 'Copied!';\n setTimeout(function() { btn.textContent = 'Copy'; }, 1500);\n });\n };\n codeBlock.parentElement.style.position = 'relative';\n codeBlock.parentElement.appendChild(btn);\n });\n }\n \n addCopyButtons();\n \n // Re-run on dynamic content\n var observer = new MutationObserver(addCopyButtons);\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "Add Copy Buttons to Code Blocks");
}
} catch(__e) { console.warn('[Userscript:Add Copy Buttons to Code Blocks]', __e); }
})();
(function(){
try {
var __m = "github.com";
var __re = new RegExp('^' + "github\\.com" + '
Skip to content

Support up to pandas 3 - #100

Open
pmrv wants to merge 4 commits into
ICAMS:masterfrom
pmrv:claude/sleepy-dijkstra-luopd2
Open

Support up to pandas 3#100
pmrv wants to merge 4 commits into
ICAMS:masterfrom
pmrv:claude/sleepy-dijkstra-luopd2

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@pmrv

@pmrvpmrv commented Jul 15, 2026

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Pull Request Template

Thank you for contributing to our project! Please review the checklist and fill out the details below.

Description of Changes

Widens the pandas requirement in setup.py from pandas<=2.0 to pandas>=2,<4, covering the whole pandas 2.x and 3.x series.

The codebase was audited for pandas 3 blockers; none were found:

No use of APIs removed in pandas 2/3 (DataFrame.append, applymap, Series.iteritems, delim_whitespace, .ix).
No chained assignment — all DataFrame writes go through df[col] = ... or df.loc[mask, col] = ..., so pandas 3's enforced Copy-on-Write does not change behavior.
All .map() calls operate on Series/Index objects, so nothing depends on DataFrame.map (introduced in 2.1), keeping the 2.0 lower bound valid.
Legacy pickled reference DataFrames (tests/*.pckl.gzip, [data/exmpl_df.pckl.gzip](https://github.com/pmrv/python-ace/blob/claude/sleepy-dijkstra-luopd2/data/exmpl_df.pckl.gzip)) load correctly under pandas 3, with object dtype preserved.
The existing numpy<=1.26.4 pin satisfies pandas 3's numpy ≥1.26 requirement.

Also installs the vendored lib/maxvolpy explicitly in the test workflow: pip install . does not run the custom setup.py install hook, so test_activelearning/test_activeexploration failed collection in CI with ModuleNotFoundError: maxvolpy.

Checklist

  • Code is well-documented.
  • All tests have been run and passed.
  • Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

  • The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
  • The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

Thank you for your contribution!

pmrvand others added 4 commits February 25, 2025 21:41
Static review and the test suite show no pandas 3 blockers: no removed
APIs, no chained assignment (Copy-on-Write safe), all .map() usage is on
Series, and legacy pickled dataframes still load. Verified by running
the test suite under pandas 2.0.3 and 3.0.3.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
pip install . does not run the custom setup.py install hook that
installs lib/maxvolpy, so test collection failed with
ModuleNotFoundError for test_activelearning and test_activeexploration.
Install it explicitly after the main package.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
UnitCellFilter moved from ase.constraints to ase.filters in ase 3.23;
try the new location first and fall back for older ase.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
@pmrvpmrv changed the title Claude/sleepy dijkstra luopd2Support up to pandas 3Jul 15, 2026
@pmrv

pmrv commented Jul 15, 2026

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Author

There's some drive-by fixes for the CI too. Not sure if those were only important for my repo or also here.

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2 participants

@pmrv@claude
, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Force GitHub README to respect dark mode\n(function() {\n var style = document.createElement('style');\n style.textContent = '\n .markdown-body {\n color-scheme: dark light;\n }\n .markdown-body pre { background: #161b22 !important; }\n .markdown-body code { background: rgba(110, 118, 129, 0.4) !important; }\n .markdown-body table th, .markdown-body table td { border-color: #30363d !important; }\n .markdown-body img { background: #0d1117; }\n .markdown-body blockquote { border-left-color: #8b949e; }\n .markdown-body hr { border-color: #30363d; }\n ';\n document.head.appendChild(style);\n})();", "GitHub Dark Mode README Fix"); } } catch(__e) { console.warn('[Userscript:GitHub Dark Mode README Fix]', __e); } })(); (function(){ try { var __m = "*"; var __re = new RegExp('^' + ".*" + '
Skip to content

Support up to pandas 3 - #100

Open
pmrv wants to merge 4 commits into
ICAMS:masterfrom
pmrv:claude/sleepy-dijkstra-luopd2
Open

Support up to pandas 3#100
pmrv wants to merge 4 commits into
ICAMS:masterfrom
pmrv:claude/sleepy-dijkstra-luopd2

Conversation

@pmrv

@pmrvpmrv commented Jul 15, 2026

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Pull Request Template

Thank you for contributing to our project! Please review the checklist and fill out the details below.

Description of Changes

Widens the pandas requirement in setup.py from pandas<=2.0 to pandas>=2,<4, covering the whole pandas 2.x and 3.x series.

The codebase was audited for pandas 3 blockers; none were found:

No use of APIs removed in pandas 2/3 (DataFrame.append, applymap, Series.iteritems, delim_whitespace, .ix).
No chained assignment — all DataFrame writes go through df[col] = ... or df.loc[mask, col] = ..., so pandas 3's enforced Copy-on-Write does not change behavior.
All .map() calls operate on Series/Index objects, so nothing depends on DataFrame.map (introduced in 2.1), keeping the 2.0 lower bound valid.
Legacy pickled reference DataFrames (tests/*.pckl.gzip, [data/exmpl_df.pckl.gzip](https://github.com/pmrv/python-ace/blob/claude/sleepy-dijkstra-luopd2/data/exmpl_df.pckl.gzip)) load correctly under pandas 3, with object dtype preserved.
The existing numpy<=1.26.4 pin satisfies pandas 3's numpy ≥1.26 requirement.

Also installs the vendored lib/maxvolpy explicitly in the test workflow: pip install . does not run the custom setup.py install hook, so test_activelearning/test_activeexploration failed collection in CI with ModuleNotFoundError: maxvolpy.

Checklist

  • Code is well-documented.
  • All tests have been run and passed.
  • Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

  • The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
  • The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

Thank you for your contribution!

pmrvand others added 4 commits February 25, 2025 21:41
Static review and the test suite show no pandas 3 blockers: no removed
APIs, no chained assignment (Copy-on-Write safe), all .map() usage is on
Series, and legacy pickled dataframes still load. Verified by running
the test suite under pandas 2.0.3 and 3.0.3.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
pip install . does not run the custom setup.py install hook that
installs lib/maxvolpy, so test collection failed with
ModuleNotFoundError for test_activelearning and test_activeexploration.
Install it explicitly after the main package.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
UnitCellFilter moved from ase.constraints to ase.filters in ase 3.23;
try the new location first and fall back for older ase.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
@pmrvpmrv changed the title Claude/sleepy dijkstra luopd2Support up to pandas 3Jul 15, 2026
@pmrv

pmrv commented Jul 15, 2026

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Author

There's some drive-by fixes for the CI too. Not sure if those were only important for my repo or also here.

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Successfully merging this pull request may close these issues.

2 participants

@pmrv@claude
, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Highlight search terms from Google/DuckDuckGo/Bing referrer\n(function() {\n var ref = document.referrer;\n var terms = [];\n \n if (ref.includes('google.com') || ref.includes('duckduckgo.com') || ref.includes('bing.com')) {\n var url = new URL(ref);\n var q = url.searchParams.get('q') || url.searchParams.get('p');\n if (q) {\n terms = q.split(/\\s+/).filter(function(t) { return t.length > 2; });\n }\n }\n \n if (terms.length === 0) return;\n \n var style = document.createElement('style');\n style.textContent = '.userscript-highlight { background: #fbbf24; color: #1a1a2e; padding: 1px 3px; border-radius: 2px; }';\n document.head.appendChild(style);\n \n function highlight(node) {\n if (node.nodeType === 3) { // text node\n var text = node.textContent;\n var found = false;\n terms.forEach(function(term) {\n var regex = new RegExp('(' + term.replace(/[.*+?^${}()|[\\]\\\\]/g, '\\\\') + ')', 'gi');\n if (regex.test(text)) {\n found = true;\n var frag = document.createDocumentFragment();\n var parts = text.split(regex);\n parts.forEach(function(part, i) {\n if (i % 2 === 0) {\n frag.appendChild(document.createTextNode(part));\n } else {\n var span = document.createElement('span');\n span.className = 'userscript-highlight';\n span.textContent = part;\n frag.appendChild(span);\n }\n });\n node.parentNode.replaceChild(frag, node);\n }\n });\n } else if (node.nodeType === 1 && node.childNodes) { // element\n var skipTags = ['SCRIPT', 'STYLE', 'NOSCRIPT', 'TEXTAREA', 'INPUT', 'SELECT'];\n if (!skipTags.includes(node.tagName)) {\n Array.from(node.childNodes).forEach(highlight);\n }\n }\n }\n \n highlight(document.body);\n \n // Re-highlight on dynamic content\n var observer = new MutationObserver(function(mutations) {\n mutations.forEach(function(m) {\n m.addedNodes.forEach(function(node) {\n if (node.nodeType === 1 || node.nodeType === 3) highlight(node);\n });\n });\n });\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "Highlight Search Terms"); } } catch(__e) { console.warn('[Userscript:Highlight Search Terms]', __e); } })(); (function(){ try { var __m = "*"; var __re = new RegExp('^' + ".*" + '
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Support up to pandas 3 - #100

Open
pmrv wants to merge 4 commits into
ICAMS:masterfrom
pmrv:claude/sleepy-dijkstra-luopd2
Open

Support up to pandas 3#100
pmrv wants to merge 4 commits into
ICAMS:masterfrom
pmrv:claude/sleepy-dijkstra-luopd2

Conversation

@pmrv

@pmrvpmrv commented Jul 15, 2026

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Pull Request Template

Thank you for contributing to our project! Please review the checklist and fill out the details below.

Description of Changes

Widens the pandas requirement in setup.py from pandas<=2.0 to pandas>=2,<4, covering the whole pandas 2.x and 3.x series.

The codebase was audited for pandas 3 blockers; none were found:

No use of APIs removed in pandas 2/3 (DataFrame.append, applymap, Series.iteritems, delim_whitespace, .ix).
No chained assignment — all DataFrame writes go through df[col] = ... or df.loc[mask, col] = ..., so pandas 3's enforced Copy-on-Write does not change behavior.
All .map() calls operate on Series/Index objects, so nothing depends on DataFrame.map (introduced in 2.1), keeping the 2.0 lower bound valid.
Legacy pickled reference DataFrames (tests/*.pckl.gzip, [data/exmpl_df.pckl.gzip](https://github.com/pmrv/python-ace/blob/claude/sleepy-dijkstra-luopd2/data/exmpl_df.pckl.gzip)) load correctly under pandas 3, with object dtype preserved.
The existing numpy<=1.26.4 pin satisfies pandas 3's numpy ≥1.26 requirement.

Also installs the vendored lib/maxvolpy explicitly in the test workflow: pip install . does not run the custom setup.py install hook, so test_activelearning/test_activeexploration failed collection in CI with ModuleNotFoundError: maxvolpy.

Checklist

  • Code is well-documented.
  • All tests have been run and passed.
  • Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

  • The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
  • The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

Thank you for your contribution!

pmrvand others added 4 commits February 25, 2025 21:41
Static review and the test suite show no pandas 3 blockers: no removed
APIs, no chained assignment (Copy-on-Write safe), all .map() usage is on
Series, and legacy pickled dataframes still load. Verified by running
the test suite under pandas 2.0.3 and 3.0.3.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
pip install . does not run the custom setup.py install hook that
installs lib/maxvolpy, so test collection failed with
ModuleNotFoundError for test_activelearning and test_activeexploration.
Install it explicitly after the main package.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
UnitCellFilter moved from ase.constraints to ase.filters in ase 3.23;
try the new location first and fall back for older ase.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
@pmrvpmrv changed the title Claude/sleepy dijkstra luopd2Support up to pandas 3Jul 15, 2026
@pmrv

pmrv commented Jul 15, 2026

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Author

There's some drive-by fixes for the CI too. Not sure if those were only important for my repo or also here.

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Labels

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Development

Successfully merging this pull request may close these issues.

2 participants

@pmrv@claude
, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Strip utm_, fbclid, gclid, etc. from all links on page\n(function() {\n var trackingParams = ['utm_source', 'utm_medium', 'utm_campaign', 'utm_term', 'utm_content',\n 'fbclid', 'gclid', 'dclid', 'msclkid', 'yclid',\n 'ref', 'ref_src', 'source', 'medium', 'campaign'];\n \n function cleanUrl(url) {\n try {\n var u = new URL(url, window.location.origin);\n var changed = false;\n trackingParams.forEach(function(p) {\n if (u.searchParams.has(p)) {\n u.searchParams.delete(p);\n changed = true;\n }\n });\n return changed ? u.toString() : url;\n } catch (e) {\n return url;\n }\n }\n \n function cleanLinks() {\n document.querySelectorAll('a[href]').forEach(function(a) {\n var clean = cleanUrl(a.href);\n if (clean !== a.href) a.href = clean;\n });\n }\n \n cleanLinks();\n \n var observer = new MutationObserver(function(mutations) {\n mutations.forEach(function(m) {\n m.addedNodes.forEach(function(node) {\n if (node.nodeType === 1) {\n if (node.tagName === 'A') cleanLinks();\n node.querySelectorAll('a[href]').forEach(function(a) {\n var clean = cleanUrl(a.href);\n if (clean !== a.href) a.href = clean;\n });\n }\n });\n });\n });\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "Remove Tracking Parameters from Links"); } } catch(__e) { console.warn('[Userscript:Remove Tracking Parameters from Links]', __e); } })(); (function(){ try { var __m = "youtube.com"; var __re = new RegExp('^' + "youtube\\.com" + '
Skip to content

Support up to pandas 3 - #100

Open
pmrv wants to merge 4 commits into
ICAMS:masterfrom
pmrv:claude/sleepy-dijkstra-luopd2
Open

Support up to pandas 3#100
pmrv wants to merge 4 commits into
ICAMS:masterfrom
pmrv:claude/sleepy-dijkstra-luopd2

Conversation

@pmrv

@pmrvpmrv commented Jul 15, 2026

Copy link
Copy Markdown

Pull Request Template

Thank you for contributing to our project! Please review the checklist and fill out the details below.

Description of Changes

Widens the pandas requirement in setup.py from pandas<=2.0 to pandas>=2,<4, covering the whole pandas 2.x and 3.x series.

The codebase was audited for pandas 3 blockers; none were found:

No use of APIs removed in pandas 2/3 (DataFrame.append, applymap, Series.iteritems, delim_whitespace, .ix).
No chained assignment — all DataFrame writes go through df[col] = ... or df.loc[mask, col] = ..., so pandas 3's enforced Copy-on-Write does not change behavior.
All .map() calls operate on Series/Index objects, so nothing depends on DataFrame.map (introduced in 2.1), keeping the 2.0 lower bound valid.
Legacy pickled reference DataFrames (tests/*.pckl.gzip, [data/exmpl_df.pckl.gzip](https://github.com/pmrv/python-ace/blob/claude/sleepy-dijkstra-luopd2/data/exmpl_df.pckl.gzip)) load correctly under pandas 3, with object dtype preserved.
The existing numpy<=1.26.4 pin satisfies pandas 3's numpy ≥1.26 requirement.

Also installs the vendored lib/maxvolpy explicitly in the test workflow: pip install . does not run the custom setup.py install hook, so test_activelearning/test_activeexploration failed collection in CI with ModuleNotFoundError: maxvolpy.

Checklist

  • Code is well-documented.
  • All tests have been run and passed.
  • Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

  • The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
  • The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

Thank you for your contribution!

pmrvand others added 4 commits February 25, 2025 21:41
Static review and the test suite show no pandas 3 blockers: no removed
APIs, no chained assignment (Copy-on-Write safe), all .map() usage is on
Series, and legacy pickled dataframes still load. Verified by running
the test suite under pandas 2.0.3 and 3.0.3.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
pip install . does not run the custom setup.py install hook that
installs lib/maxvolpy, so test collection failed with
ModuleNotFoundError for test_activelearning and test_activeexploration.
Install it explicitly after the main package.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
UnitCellFilter moved from ase.constraints to ase.filters in ase 3.23;
try the new location first and fall back for older ase.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
@pmrvpmrv changed the title Claude/sleepy dijkstra luopd2Support up to pandas 3Jul 15, 2026
@pmrv

pmrv commented Jul 15, 2026

Copy link
Copy Markdown
Author

There's some drive-by fixes for the CI too. Not sure if those were only important for my repo or also here.

Sign up for freeto join this conversation on GitHub. Already have an account? Sign in to comment

Labels

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Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants

@pmrv@claude
, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Auto-enable theater mode on YouTube\n(function() {\n function tryTheater() {\n var btn = document.querySelector('button[aria-label=\"Theater mode\"], ytd-player #player button[title=\"Theater mode\"]');\n if (btn && !btn.classList.contains('activated')) {\n btn.click();\n }\n }\n \n // Try immediately\n tryTheater();\n \n // Try after navigation (SPA)\n var lastUrl = location.href;\n setInterval(function() {\n if (location.href !== lastUrl) {\n lastUrl = location.href;\n setTimeout(tryTheater, 500);\n }\n }, 1000);\n \n // Also try on player load\n var observer = new MutationObserver(tryTheater);\n observer.observe(document.body, { childList: true, subtree: true });\n})();", "YouTube Theater Mode Default"); } } catch(__e) { console.warn('[Userscript:YouTube Theater Mode Default]', __e); } })(); (function(){ try { var __m = "*"; var __re = new RegExp('^' + ".*" + '
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Support up to pandas 3 - #100

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pmrv:claude/sleepy-dijkstra-luopd2
Open

Support up to pandas 3#100
pmrv wants to merge 4 commits into
ICAMS:masterfrom
pmrv:claude/sleepy-dijkstra-luopd2

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@pmrv

@pmrvpmrv commented Jul 15, 2026

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Pull Request Template

Thank you for contributing to our project! Please review the checklist and fill out the details below.

Description of Changes

Widens the pandas requirement in setup.py from pandas<=2.0 to pandas>=2,<4, covering the whole pandas 2.x and 3.x series.

The codebase was audited for pandas 3 blockers; none were found:

No use of APIs removed in pandas 2/3 (DataFrame.append, applymap, Series.iteritems, delim_whitespace, .ix).
No chained assignment — all DataFrame writes go through df[col] = ... or df.loc[mask, col] = ..., so pandas 3's enforced Copy-on-Write does not change behavior.
All .map() calls operate on Series/Index objects, so nothing depends on DataFrame.map (introduced in 2.1), keeping the 2.0 lower bound valid.
Legacy pickled reference DataFrames (tests/*.pckl.gzip, [data/exmpl_df.pckl.gzip](https://github.com/pmrv/python-ace/blob/claude/sleepy-dijkstra-luopd2/data/exmpl_df.pckl.gzip)) load correctly under pandas 3, with object dtype preserved.
The existing numpy<=1.26.4 pin satisfies pandas 3's numpy ≥1.26 requirement.

Also installs the vendored lib/maxvolpy explicitly in the test workflow: pip install . does not run the custom setup.py install hook, so test_activelearning/test_activeexploration failed collection in CI with ModuleNotFoundError: maxvolpy.

Checklist

  • Code is well-documented.
  • All tests have been run and passed.
  • Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

  • The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
  • The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

Thank you for your contribution!

pmrvand others added 4 commits February 25, 2025 21:41
Static review and the test suite show no pandas 3 blockers: no removed
APIs, no chained assignment (Copy-on-Write safe), all .map() usage is on
Series, and legacy pickled dataframes still load. Verified by running
the test suite under pandas 2.0.3 and 3.0.3.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
pip install . does not run the custom setup.py install hook that
installs lib/maxvolpy, so test collection failed with
ModuleNotFoundError for test_activelearning and test_activeexploration.
Install it explicitly after the main package.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
UnitCellFilter moved from ase.constraints to ase.filters in ase 3.23;
try the new location first and fall back for older ase.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
@pmrvpmrv changed the title Claude/sleepy dijkstra luopd2Support up to pandas 3Jul 15, 2026
@pmrv

pmrv commented Jul 15, 2026

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There's some drive-by fixes for the CI too. Not sure if those were only important for my repo or also here.

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@pmrv@claude
, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Remove or un-stick sticky/fixed headers that block content\n(function() {\n function unstick() {\n document.querySelectorAll('header, nav, [role=\"banner\"], .header, .navbar, .sticky, .fixed-top, [style*=\"position: fixed\"], [style*=\"position:sticky\"]').forEach(function(el) {\n if (el.style.position === 'fixed' || el.style.position === 'sticky' || \n getComputedStyle(el).position === 'fixed' || getComputedStyle(el).position === 'sticky') {\n el.style.position = 'static';\n el.style.top = 'auto';\n el.style.zIndex = 'auto';\n }\n });\n }\n \n unstick();\n \n var observer = new MutationObserver(unstick);\n observer.observe(document.body, { childList: true, subtree: true, attributes: true, attributeFilter: ['style', 'class'] });\n})();", "Kill Sticky Headers"); } } catch(__e) { console.warn('[Userscript:Kill Sticky Headers]', __e); } })(); (function(){ try { var __m = "*"; var __re = new RegExp('^' + ".*" + '
Skip to content

Support up to pandas 3 - #100

Open
pmrv wants to merge 4 commits into
ICAMS:masterfrom
pmrv:claude/sleepy-dijkstra-luopd2
Open

Support up to pandas 3#100
pmrv wants to merge 4 commits into
ICAMS:masterfrom
pmrv:claude/sleepy-dijkstra-luopd2

Conversation

@pmrv

@pmrvpmrv commented Jul 15, 2026

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Pull Request Template

Thank you for contributing to our project! Please review the checklist and fill out the details below.

Description of Changes

Widens the pandas requirement in setup.py from pandas<=2.0 to pandas>=2,<4, covering the whole pandas 2.x and 3.x series.

The codebase was audited for pandas 3 blockers; none were found:

No use of APIs removed in pandas 2/3 (DataFrame.append, applymap, Series.iteritems, delim_whitespace, .ix).
No chained assignment — all DataFrame writes go through df[col] = ... or df.loc[mask, col] = ..., so pandas 3's enforced Copy-on-Write does not change behavior.
All .map() calls operate on Series/Index objects, so nothing depends on DataFrame.map (introduced in 2.1), keeping the 2.0 lower bound valid.
Legacy pickled reference DataFrames (tests/*.pckl.gzip, [data/exmpl_df.pckl.gzip](https://github.com/pmrv/python-ace/blob/claude/sleepy-dijkstra-luopd2/data/exmpl_df.pckl.gzip)) load correctly under pandas 3, with object dtype preserved.
The existing numpy<=1.26.4 pin satisfies pandas 3's numpy ≥1.26 requirement.

Also installs the vendored lib/maxvolpy explicitly in the test workflow: pip install . does not run the custom setup.py install hook, so test_activelearning/test_activeexploration failed collection in CI with ModuleNotFoundError: maxvolpy.

Checklist

  • Code is well-documented.
  • All tests have been run and passed.
  • Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

  • The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
  • The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

Thank you for your contribution!

pmrvand others added 4 commits February 25, 2025 21:41
Static review and the test suite show no pandas 3 blockers: no removed
APIs, no chained assignment (Copy-on-Write safe), all .map() usage is on
Series, and legacy pickled dataframes still load. Verified by running
the test suite under pandas 2.0.3 and 3.0.3.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
pip install . does not run the custom setup.py install hook that
installs lib/maxvolpy, so test collection failed with
ModuleNotFoundError for test_activelearning and test_activeexploration.
Install it explicitly after the main package.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
UnitCellFilter moved from ase.constraints to ase.filters in ase 3.23;
try the new location first and fall back for older ase.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
@pmrvpmrv changed the title Claude/sleepy dijkstra luopd2Support up to pandas 3Jul 15, 2026
@pmrv

pmrv commented Jul 15, 2026

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Author

There's some drive-by fixes for the CI too. Not sure if those were only important for my repo or also here.

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Successfully merging this pull request may close these issues.

2 participants

@pmrv@claude
, 'i'); if (__m === '*' || __re.test(location.href)) { injectUserscript("// Universal Dark Mode - works on any site\n(function() {\n var enabled = true;\n \n function applyDarkMode() {\n if (!enabled) return;\n \n // Create style element if it doesn't exist\n var style = document.getElementById('universal-dark-mode-style');\n if (!style) {\n style = document.createElement('style');\n style.id = 'universal-dark-mode-style';\n document.head.appendChild(style);\n }\n \n // Dark mode CSS - inverts colors but preserves images/video\n style.textContent = '\n /* Invert everything except media */\n html {\n filter: invert(1) hue-rotate(180deg) !important;\n background: #1a1a2e !important;\n }\n \n /* Restore images, videos, iframes, canvas */\n img, video, iframe, canvas, svg, picture, [style*=\"background-image\"] {\n filter: invert(1) hue-rotate(180deg) !important;\n }\n \n /* Preserve specific elements that should not be inverted */\n .no-dark-mode, .no-dark-mode *,\n [data-theme=\"light\"], [data-theme=\"light\"],\n .ace_editor, .ace_editor *,\n .CodeMirror, .CodeMirror *,\n .monaco-editor, .monaco-editor *,\n .markdown-body pre, .markdown-body pre *,\n .highlight, .highlight *,\n pre code, pre code * {\n filter: none !important;\n }\n \n /* Fix common UI elements */\n .modal, .popup, .dropdown-menu, .tooltip, .popover {\n filter: invert(1) hue-rotate(180deg) !important;\n background: #2d2d44 !important;\n border-color: #444 !important;\n }\n \n /* Scrollbars */\n ::-webkit-scrollbar { background: #1a1a2e !important; }\n ::-webkit-scrollbar-thumb { background: #444 !important; }\n ::-webkit-scrollbar-thumb:hover { background: #555 !important; }\n \n /* Selection */\n ::selection { background: #4ecdc4 !important; color: #1a1a2e !important; }\n ::-moz-selection { background: #4ecdc4 !important; color: #1a1a2e !important; }\n ';\n }\n \n function removeDarkMode() {\n var style = document.getElementById('universal-dark-mode-style');\n if (style) style.remove();\n }\n \n // Toggle with Alt+Shift+D\n document.addEventListener('keydown', function(e) {\n if (e.altKey && e.shiftKey && e.key === 'D') {\n e.preventDefault();\n enabled = !enabled;\n if (enabled) {\n applyDarkMode();\n console.log('[Universal Dark Mode] Enabled');\n } else {\n removeDarkMode();\n console.log('[Universal Dark Mode] Disabled');\n }\n }\n });\n \n // Apply on load\n applyDarkMode();\n \n // Re-apply on dynamic content\n var observer = new MutationObserver(function(mutations) {\n if (enabled && !document.getElementById('universal-dark-mode-style')) {\n applyDarkMode();\n }\n });\n observer.observe(document.head, { childList: true });\n \n console.log('[Universal Dark Mode] Loaded - Press Alt+Shift+D to toggle');\n})();", "Universal Dark Mode"); } } catch(__e) { console.warn('[Userscript:Universal Dark Mode]', __e); } })(); })();
Skip to content

Support up to pandas 3 - #100

Open
pmrv wants to merge 4 commits into
ICAMS:masterfrom
pmrv:claude/sleepy-dijkstra-luopd2
Open

Support up to pandas 3#100
pmrv wants to merge 4 commits into
ICAMS:masterfrom
pmrv:claude/sleepy-dijkstra-luopd2

Conversation

@pmrv

@pmrvpmrv commented Jul 15, 2026

Copy link
Copy Markdown

Pull Request Template

Thank you for contributing to our project! Please review the checklist and fill out the details below.

Description of Changes

Widens the pandas requirement in setup.py from pandas<=2.0 to pandas>=2,<4, covering the whole pandas 2.x and 3.x series.

The codebase was audited for pandas 3 blockers; none were found:

No use of APIs removed in pandas 2/3 (DataFrame.append, applymap, Series.iteritems, delim_whitespace, .ix).
No chained assignment — all DataFrame writes go through df[col] = ... or df.loc[mask, col] = ..., so pandas 3's enforced Copy-on-Write does not change behavior.
All .map() calls operate on Series/Index objects, so nothing depends on DataFrame.map (introduced in 2.1), keeping the 2.0 lower bound valid.
Legacy pickled reference DataFrames (tests/*.pckl.gzip, [data/exmpl_df.pckl.gzip](https://github.com/pmrv/python-ace/blob/claude/sleepy-dijkstra-luopd2/data/exmpl_df.pckl.gzip)) load correctly under pandas 3, with object dtype preserved.
The existing numpy<=1.26.4 pin satisfies pandas 3's numpy ≥1.26 requirement.

Also installs the vendored lib/maxvolpy explicitly in the test workflow: pip install . does not run the custom setup.py install hook, so test_activelearning/test_activeexploration failed collection in CI with ModuleNotFoundError: maxvolpy.

Checklist

  • Code is well-documented.
  • All tests have been run and passed.
  • Relevant documentation has been updated if necessary.

License Agreement

By submitting this pull request, I agree that:

  • The code submitted in this pull request will be distributed under the Academic Software License (free for academic non-commercial use, not free for commercial use), see LICENSE.md for more details.
  • The copyright for the code, including the submitted code, remains with Ruhr University Bochum. Ruhr University Bochum retains the right to transfer or modify the copyright.

Thank you for your contribution!

pmrvand others added 4 commits February 25, 2025 21:41
Static review and the test suite show no pandas 3 blockers: no removed
APIs, no chained assignment (Copy-on-Write safe), all .map() usage is on
Series, and legacy pickled dataframes still load. Verified by running
the test suite under pandas 2.0.3 and 3.0.3.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
pip install . does not run the custom setup.py install hook that
installs lib/maxvolpy, so test collection failed with
ModuleNotFoundError for test_activelearning and test_activeexploration.
Install it explicitly after the main package.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
UnitCellFilter moved from ase.constraints to ase.filters in ase 3.23;
try the new location first and fall back for older ase.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01HuteAomkhXVg2b5vco62Xw
@pmrvpmrv changed the title Claude/sleepy dijkstra luopd2Support up to pandas 3Jul 15, 2026
@pmrv

pmrv commented Jul 15, 2026

Copy link
Copy Markdown
Author

There's some drive-by fixes for the CI too. Not sure if those were only important for my repo or also here.

Sign up for freeto join this conversation on GitHub. Already have an account? Sign in to comment

Labels

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Projects

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Development

Successfully merging this pull request may close these issues.

2 participants

@pmrv@claude