Support numpy >= 2.4 and relax the numpy requirement to <3 - #101

Open
pmrv wants to merge 1 commit into
ICAMS:masterfrom
pmrv:numpy-compat-upstream
Open

Support numpy >= 2.4 and relax the numpy requirement to <3#101
pmrv wants to merge 1 commit into
ICAMS:masterfrom
pmrv:numpy-compat-upstream

Conversation

@pmrv

@pmrvpmrv commented Jul 16, 2026•
edited
Loading

Copy link
Copy Markdown

Two changes are needed to work with numpy 2.4, both backward compatible down to numpy 1.x:

  1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict via np.float64(energy.reshape(-1,)). numpy 2.4 expired the 'conversion of ndim > 0 arrays to scalars' deprecation (present since numpy 1.25), so the scalar constructor now returns a shape-(1,) array instead of collapsing it to a scalar, and atoms.get_potential_energy() leaked a 1-element array of the total energy. Scalar results now go through float(), which behaves identically on every numpy version, and per-atom arrays through astype(np.float64), which also keeps energies_dev/forces_dev arrays for single-atom structures on older numpy.

  2. pyace.radial used np.trapz, which numpy 2.0 kept only as a deprecated alias of np.trapezoid and numpy 2.4 removed. The module now picks whichever of the two exists.

A regression assertion in tests/test_PyACECalculator.py guards the scalar energy output. Verified by building the package and running tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.

Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg

Pull Request Template

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

Description of Changes

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!

@claude
Support numpy >= 2.4 and relax the numpy requirement to <3
35b2620
Two changes are needed to work with numpy 2.4, both backward
compatible down to numpy 1.x:
1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict
via np.float64(energy.reshape(-1,)). numpy 2.4 expired the
'conversion of ndim > 0 arrays to scalars' deprecation (present
since numpy 1.25), so the scalar constructor now returns a
shape-(1,) array instead of collapsing it to a scalar, and
atoms.get_potential_energy() leaked a 1-element array of the total
energy. Scalar results now go through float(), which behaves
identically on every numpy version, and per-atom arrays through
astype(np.float64), which also keeps energies_dev/forces_dev arrays
for single-atom structures on older numpy.
2. pyace.radial used np.trapz, which numpy 2.0 kept only as a
deprecated alias of np.trapezoid and numpy 2.4 removed. The module
now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the
scalar energy output. Verified by building the package and running
tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
@yury-lysogorskiyyury-lysogorskiy mentioned this pull request Aug 27, 2026
Merged
3 tasks
Sign up for freeto join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

No reviews

Assignees

No one assigned

Labels

None yet

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

2 participants

@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 numpy >= 2.4 and relax the numpy requirement to <3 - #101
Open
pmrv wants to merge 1 commit into
ICAMS:masterfrom 
pmrv:numpy-compat-upstream
Open
Support numpy >= 2.4 and relax the numpy requirement to <3#101
pmrv wants to merge 1 commit into
ICAMS:masterfrom 
pmrv:numpy-compat-upstream
Conversation
@pmrv
@pmrvpmrv
commented
Jul 16, 2026•

edited

Loading

Copy link


Copy Markdown

Two changes are needed to work with numpy 2.4, both backward compatible down to numpy 1.x:
  1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict via np.float64(energy.reshape(-1,)). numpy 2.4 expired the 'conversion of ndim > 0 arrays to scalars' deprecation (present since numpy 1.25), so the scalar constructor now returns a shape-(1,) array instead of collapsing it to a scalar, and atoms.get_potential_energy() leaked a 1-element array of the total energy. Scalar results now go through float(), which behaves identically on every numpy version, and per-atom arrays through astype(np.float64), which also keeps energies_dev/forces_dev arrays for single-atom structures on older numpy.
  2. pyace.radial used np.trapz, which numpy 2.0 kept only as a deprecated alias of np.trapezoid and numpy 2.4 removed. The module now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the scalar energy output. Verified by building the package and running tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
Pull Request Template
Thank you for contributing to our project! Please review the checklist and fill out the details below.
Description of Changes
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!
@claude
Support numpy >= 2.4 and relax the numpy requirement to <3
35b2620
Two changes are needed to work with numpy 2.4, both backward
compatible down to numpy 1.x:
1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict
via np.float64(energy.reshape(-1,)). numpy 2.4 expired the
'conversion of ndim > 0 arrays to scalars' deprecation (present
since numpy 1.25), so the scalar constructor now returns a
shape-(1,) array instead of collapsing it to a scalar, and
atoms.get_potential_energy() leaked a 1-element array of the total
energy. Scalar results now go through float(), which behaves
identically on every numpy version, and per-atom arrays through
astype(np.float64), which also keeps energies_dev/forces_dev arrays
for single-atom structures on older numpy.
2. pyace.radial used np.trapz, which numpy 2.0 kept only as a
deprecated alias of np.trapezoid and numpy 2.4 removed. The module
now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the
scalar energy output. Verified by building the package and running
tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
@yury-lysogorskiyyury-lysogorskiy
mentioned this pull request
Aug 27, 2026
 Merged

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

Reviewers


No reviews


Assignees


No one assigned


Labels


None yet


Projects


None yet


Milestone


No milestone


Development

Successfully merging this pull request may close these issues.

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 numpy >= 2.4 and relax the numpy requirement to <3 - #101
Open
pmrv wants to merge 1 commit into
ICAMS:masterfrom 
pmrv:numpy-compat-upstream
Open
Support numpy >= 2.4 and relax the numpy requirement to <3#101
pmrv wants to merge 1 commit into
ICAMS:masterfrom 
pmrv:numpy-compat-upstream
Conversation
@pmrv
@pmrvpmrv
commented
Jul 16, 2026•

edited

Loading

Copy link


Copy Markdown

Two changes are needed to work with numpy 2.4, both backward compatible down to numpy 1.x:
  1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict via np.float64(energy.reshape(-1,)). numpy 2.4 expired the 'conversion of ndim > 0 arrays to scalars' deprecation (present since numpy 1.25), so the scalar constructor now returns a shape-(1,) array instead of collapsing it to a scalar, and atoms.get_potential_energy() leaked a 1-element array of the total energy. Scalar results now go through float(), which behaves identically on every numpy version, and per-atom arrays through astype(np.float64), which also keeps energies_dev/forces_dev arrays for single-atom structures on older numpy.
  2. pyace.radial used np.trapz, which numpy 2.0 kept only as a deprecated alias of np.trapezoid and numpy 2.4 removed. The module now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the scalar energy output. Verified by building the package and running tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
Pull Request Template
Thank you for contributing to our project! Please review the checklist and fill out the details below.
Description of Changes
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!
@claude
Support numpy >= 2.4 and relax the numpy requirement to <3
35b2620
Two changes are needed to work with numpy 2.4, both backward
compatible down to numpy 1.x:
1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict
via np.float64(energy.reshape(-1,)). numpy 2.4 expired the
'conversion of ndim > 0 arrays to scalars' deprecation (present
since numpy 1.25), so the scalar constructor now returns a
shape-(1,) array instead of collapsing it to a scalar, and
atoms.get_potential_energy() leaked a 1-element array of the total
energy. Scalar results now go through float(), which behaves
identically on every numpy version, and per-atom arrays through
astype(np.float64), which also keeps energies_dev/forces_dev arrays
for single-atom structures on older numpy.
2. pyace.radial used np.trapz, which numpy 2.0 kept only as a
deprecated alias of np.trapezoid and numpy 2.4 removed. The module
now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the
scalar energy output. Verified by building the package and running
tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
@yury-lysogorskiyyury-lysogorskiy
mentioned this pull request
Aug 27, 2026
 Merged

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

Reviewers


No reviews


Assignees


No one assigned


Labels


None yet


Projects


None yet


Milestone


No milestone


Development

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('^' + ".*" + '

Skip to content
Support numpy >= 2.4 and relax the numpy requirement to <3 - #101
Open
pmrv wants to merge 1 commit into
ICAMS:masterfrom 
pmrv:numpy-compat-upstream
Open
Support numpy >= 2.4 and relax the numpy requirement to <3#101
pmrv wants to merge 1 commit into
ICAMS:masterfrom 
pmrv:numpy-compat-upstream
Conversation
@pmrv
@pmrvpmrv
commented
Jul 16, 2026•

edited

Loading

Copy link


Copy Markdown

Two changes are needed to work with numpy 2.4, both backward compatible down to numpy 1.x:
  1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict via np.float64(energy.reshape(-1,)). numpy 2.4 expired the 'conversion of ndim > 0 arrays to scalars' deprecation (present since numpy 1.25), so the scalar constructor now returns a shape-(1,) array instead of collapsing it to a scalar, and atoms.get_potential_energy() leaked a 1-element array of the total energy. Scalar results now go through float(), which behaves identically on every numpy version, and per-atom arrays through astype(np.float64), which also keeps energies_dev/forces_dev arrays for single-atom structures on older numpy.
  2. pyace.radial used np.trapz, which numpy 2.0 kept only as a deprecated alias of np.trapezoid and numpy 2.4 removed. The module now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the scalar energy output. Verified by building the package and running tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
Pull Request Template
Thank you for contributing to our project! Please review the checklist and fill out the details below.
Description of Changes
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!
@claude
Support numpy >= 2.4 and relax the numpy requirement to <3
35b2620
Two changes are needed to work with numpy 2.4, both backward
compatible down to numpy 1.x:
1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict
via np.float64(energy.reshape(-1,)). numpy 2.4 expired the
'conversion of ndim > 0 arrays to scalars' deprecation (present
since numpy 1.25), so the scalar constructor now returns a
shape-(1,) array instead of collapsing it to a scalar, and
atoms.get_potential_energy() leaked a 1-element array of the total
energy. Scalar results now go through float(), which behaves
identically on every numpy version, and per-atom arrays through
astype(np.float64), which also keeps energies_dev/forces_dev arrays
for single-atom structures on older numpy.
2. pyace.radial used np.trapz, which numpy 2.0 kept only as a
deprecated alias of np.trapezoid and numpy 2.4 removed. The module
now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the
scalar energy output. Verified by building the package and running
tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
@yury-lysogorskiyyury-lysogorskiy
mentioned this pull request
Aug 27, 2026
 Merged

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

Reviewers


No reviews


Assignees


No one assigned


Labels


None yet


Projects


None yet


Milestone


No milestone


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 numpy >= 2.4 and relax the numpy requirement to <3 - #101
Open
pmrv wants to merge 1 commit into
ICAMS:masterfrom 
pmrv:numpy-compat-upstream
Open
Support numpy >= 2.4 and relax the numpy requirement to <3#101
pmrv wants to merge 1 commit into
ICAMS:masterfrom 
pmrv:numpy-compat-upstream
Conversation
@pmrv
@pmrvpmrv
commented
Jul 16, 2026•

edited

Loading

Copy link


Copy Markdown

Two changes are needed to work with numpy 2.4, both backward compatible down to numpy 1.x:
  1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict via np.float64(energy.reshape(-1,)). numpy 2.4 expired the 'conversion of ndim > 0 arrays to scalars' deprecation (present since numpy 1.25), so the scalar constructor now returns a shape-(1,) array instead of collapsing it to a scalar, and atoms.get_potential_energy() leaked a 1-element array of the total energy. Scalar results now go through float(), which behaves identically on every numpy version, and per-atom arrays through astype(np.float64), which also keeps energies_dev/forces_dev arrays for single-atom structures on older numpy.
  2. pyace.radial used np.trapz, which numpy 2.0 kept only as a deprecated alias of np.trapezoid and numpy 2.4 removed. The module now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the scalar energy output. Verified by building the package and running tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
Pull Request Template
Thank you for contributing to our project! Please review the checklist and fill out the details below.
Description of Changes
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!
@claude
Support numpy >= 2.4 and relax the numpy requirement to <3
35b2620
Two changes are needed to work with numpy 2.4, both backward
compatible down to numpy 1.x:
1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict
via np.float64(energy.reshape(-1,)). numpy 2.4 expired the
'conversion of ndim > 0 arrays to scalars' deprecation (present
since numpy 1.25), so the scalar constructor now returns a
shape-(1,) array instead of collapsing it to a scalar, and
atoms.get_potential_energy() leaked a 1-element array of the total
energy. Scalar results now go through float(), which behaves
identically on every numpy version, and per-atom arrays through
astype(np.float64), which also keeps energies_dev/forces_dev arrays
for single-atom structures on older numpy.
2. pyace.radial used np.trapz, which numpy 2.0 kept only as a
deprecated alias of np.trapezoid and numpy 2.4 removed. The module
now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the
scalar energy output. Verified by building the package and running
tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
@yury-lysogorskiyyury-lysogorskiy
mentioned this pull request
Aug 27, 2026
 Merged

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

Reviewers


No reviews


Assignees


No one assigned


Labels


None yet


Projects


None yet


Milestone


No milestone


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('^' + ".*" + '

Skip to content
Support numpy >= 2.4 and relax the numpy requirement to <3 - #101
Open
pmrv wants to merge 1 commit into
ICAMS:masterfrom 
pmrv:numpy-compat-upstream
Open
Support numpy >= 2.4 and relax the numpy requirement to <3#101
pmrv wants to merge 1 commit into
ICAMS:masterfrom 
pmrv:numpy-compat-upstream
Conversation
@pmrv
@pmrvpmrv
commented
Jul 16, 2026•

edited

Loading

Copy link


Copy Markdown

Two changes are needed to work with numpy 2.4, both backward compatible down to numpy 1.x:
  1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict via np.float64(energy.reshape(-1,)). numpy 2.4 expired the 'conversion of ndim > 0 arrays to scalars' deprecation (present since numpy 1.25), so the scalar constructor now returns a shape-(1,) array instead of collapsing it to a scalar, and atoms.get_potential_energy() leaked a 1-element array of the total energy. Scalar results now go through float(), which behaves identically on every numpy version, and per-atom arrays through astype(np.float64), which also keeps energies_dev/forces_dev arrays for single-atom structures on older numpy.
  2. pyace.radial used np.trapz, which numpy 2.0 kept only as a deprecated alias of np.trapezoid and numpy 2.4 removed. The module now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the scalar energy output. Verified by building the package and running tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
Pull Request Template
Thank you for contributing to our project! Please review the checklist and fill out the details below.
Description of Changes
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!
@claude
Support numpy >= 2.4 and relax the numpy requirement to <3
35b2620
Two changes are needed to work with numpy 2.4, both backward
compatible down to numpy 1.x:
1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict
via np.float64(energy.reshape(-1,)). numpy 2.4 expired the
'conversion of ndim > 0 arrays to scalars' deprecation (present
since numpy 1.25), so the scalar constructor now returns a
shape-(1,) array instead of collapsing it to a scalar, and
atoms.get_potential_energy() leaked a 1-element array of the total
energy. Scalar results now go through float(), which behaves
identically on every numpy version, and per-atom arrays through
astype(np.float64), which also keeps energies_dev/forces_dev arrays
for single-atom structures on older numpy.
2. pyace.radial used np.trapz, which numpy 2.0 kept only as a
deprecated alias of np.trapezoid and numpy 2.4 removed. The module
now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the
scalar energy output. Verified by building the package and running
tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
@yury-lysogorskiyyury-lysogorskiy
mentioned this pull request
Aug 27, 2026
 Merged

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

Reviewers


No reviews


Assignees


No one assigned


Labels


None yet


Projects


None yet


Milestone


No milestone


Development

Successfully merging this pull request may close these issues.

2 participants

@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 numpy >= 2.4 and relax the numpy requirement to <3 - #101
Open
pmrv wants to merge 1 commit into
ICAMS:masterfrom 
pmrv:numpy-compat-upstream
Open
Support numpy >= 2.4 and relax the numpy requirement to <3#101
pmrv wants to merge 1 commit into
ICAMS:masterfrom 
pmrv:numpy-compat-upstream
Conversation
@pmrv
@pmrvpmrv
commented
Jul 16, 2026•

edited

Loading

Copy link


Copy Markdown

Two changes are needed to work with numpy 2.4, both backward compatible down to numpy 1.x:
  1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict via np.float64(energy.reshape(-1,)). numpy 2.4 expired the 'conversion of ndim > 0 arrays to scalars' deprecation (present since numpy 1.25), so the scalar constructor now returns a shape-(1,) array instead of collapsing it to a scalar, and atoms.get_potential_energy() leaked a 1-element array of the total energy. Scalar results now go through float(), which behaves identically on every numpy version, and per-atom arrays through astype(np.float64), which also keeps energies_dev/forces_dev arrays for single-atom structures on older numpy.
  2. pyace.radial used np.trapz, which numpy 2.0 kept only as a deprecated alias of np.trapezoid and numpy 2.4 removed. The module now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the scalar energy output. Verified by building the package and running tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
Pull Request Template
Thank you for contributing to our project! Please review the checklist and fill out the details below.
Description of Changes
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!
@claude
Support numpy >= 2.4 and relax the numpy requirement to <3
35b2620
Two changes are needed to work with numpy 2.4, both backward
compatible down to numpy 1.x:
1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict
via np.float64(energy.reshape(-1,)). numpy 2.4 expired the
'conversion of ndim > 0 arrays to scalars' deprecation (present
since numpy 1.25), so the scalar constructor now returns a
shape-(1,) array instead of collapsing it to a scalar, and
atoms.get_potential_energy() leaked a 1-element array of the total
energy. Scalar results now go through float(), which behaves
identically on every numpy version, and per-atom arrays through
astype(np.float64), which also keeps energies_dev/forces_dev arrays
for single-atom structures on older numpy.
2. pyace.radial used np.trapz, which numpy 2.0 kept only as a
deprecated alias of np.trapezoid and numpy 2.4 removed. The module
now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the
scalar energy output. Verified by building the package and running
tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
@yury-lysogorskiyyury-lysogorskiy
mentioned this pull request
Aug 27, 2026
 Merged

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

Reviewers


No reviews


Assignees


No one assigned


Labels


None yet


Projects


None yet


Milestone


No milestone


Development

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 numpy >= 2.4 and relax the numpy requirement to <3 - #101
Open
pmrv wants to merge 1 commit into
ICAMS:masterfrom 
pmrv:numpy-compat-upstream
Open
Support numpy >= 2.4 and relax the numpy requirement to <3#101
pmrv wants to merge 1 commit into
ICAMS:masterfrom 
pmrv:numpy-compat-upstream
Conversation
@pmrv
@pmrvpmrv
commented
Jul 16, 2026•

edited

Loading

Copy link


Copy Markdown

Two changes are needed to work with numpy 2.4, both backward compatible down to numpy 1.x:
  1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict via np.float64(energy.reshape(-1,)). numpy 2.4 expired the 'conversion of ndim > 0 arrays to scalars' deprecation (present since numpy 1.25), so the scalar constructor now returns a shape-(1,) array instead of collapsing it to a scalar, and atoms.get_potential_energy() leaked a 1-element array of the total energy. Scalar results now go through float(), which behaves identically on every numpy version, and per-atom arrays through astype(np.float64), which also keeps energies_dev/forces_dev arrays for single-atom structures on older numpy.
  2. pyace.radial used np.trapz, which numpy 2.0 kept only as a deprecated alias of np.trapezoid and numpy 2.4 removed. The module now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the scalar energy output. Verified by building the package and running tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
Pull Request Template
Thank you for contributing to our project! Please review the checklist and fill out the details below.
Description of Changes
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!
@claude
Support numpy >= 2.4 and relax the numpy requirement to <3
35b2620
Two changes are needed to work with numpy 2.4, both backward
compatible down to numpy 1.x:
1. PyACECalculator/PyACEEnsembleCalculator filled the ASE results dict
via np.float64(energy.reshape(-1,)). numpy 2.4 expired the
'conversion of ndim > 0 arrays to scalars' deprecation (present
since numpy 1.25), so the scalar constructor now returns a
shape-(1,) array instead of collapsing it to a scalar, and
atoms.get_potential_energy() leaked a 1-element array of the total
energy. Scalar results now go through float(), which behaves
identically on every numpy version, and per-atom arrays through
astype(np.float64), which also keeps energies_dev/forces_dev arrays
for single-atom structures on older numpy.
2. pyace.radial used np.trapz, which numpy 2.0 kept only as a
deprecated alias of np.trapezoid and numpy 2.4 removed. The module
now picks whichever of the two exists.
A regression assertion in tests/test_PyACECalculator.py guards the
scalar energy output. Verified by building the package and running
tests/test_PyACECalculator.py against numpy 1.26.4, 2.3.5 and 2.4.6.
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_015Ui6Drmop9gZXo1fgn8yVg
@yury-lysogorskiyyury-lysogorskiy
mentioned this pull request
Aug 27, 2026
 Merged

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

Reviewers


No reviews


Assignees


No one assigned


Labels


None yet


Projects


None yet


Milestone


No milestone


Development

Successfully merging this pull request may close these issues.

2 participants

@pmrv@claude