@pyiron-dev

pyiron-dev

Development Organisation of pyiron
README.md

pyiron Development Examples

This Github organisation collects development examples of the pyiron project. Please consider all repositories prototypes for demonstration purposes.

Topics

Scientific Application

Demonstration

Workflows

Data Storage

Graphical User Interfaces

Debugging

Pinned Loading

  1. pyiron-quantum-espressopyiron-quantum-espressoPublic

    quantum espresso interface for pyiron based on ase

    Jupyter Notebook 3

  2. remote-executorremote-executorPublic archive

    Executor interface to submit python function to a Flux queuing system.

    Jupyter Notebook 1

  3. pyiron-free-energypyiron-free-energyPublic

    "Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science

    Jupyter Notebook 2 2

  4. pyiron-cp2kpyiron-cp2kPublic

    cp2k interface for pyiron based on pycp2k

    Jupyter Notebook 1

  5. pyiron-gui-examplepyiron-gui-examplePublic

    Jupyter Notebook 2 1

  6. pyiron-nist-workshoppyiron-nist-workshopPublic

    Jupyter Notebook 1 2

Repositories

Showing 10 of 68 repositories
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People

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, '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
@pyiron-dev

pyiron-dev

Development Organisation of pyiron
README.md
pyiron Development Examples
This Github organisation collects development examples of the pyiron project. Please consider all repositories prototypes for demonstration purposes.
Topics
Scientific Application
Demonstration
Workflows
Data Storage
Graphical User Interfaces
Debugging

Pinned
Loading
  1. pyiron-quantum-espressopyiron-quantum-espressoPublic
    
quantum espresso interface for pyiron based on ase

    Jupyter Notebook
3

  2. remote-executorremote-executorPublic archive
    
Executor interface to submit python function to a Flux queuing system.

    Jupyter Notebook
1

  3. pyiron-free-energypyiron-free-energyPublic
    
"Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science

    Jupyter Notebook
2

2

  4. pyiron-cp2kpyiron-cp2kPublic
    
cp2k interface for pyiron based on pycp2k

    Jupyter Notebook
1

  5. pyiron-gui-examplepyiron-gui-examplePublic
    Jupyter Notebook
2

1

  6. pyiron-nist-workshoppyiron-nist-workshopPublic
    Jupyter Notebook
1

2


Repositories

Showing 10 of 68 repositories
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People

This organization has no public members. You must be a member to see who’s a part of this organization.

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, '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
@pyiron-dev

pyiron-dev

Development Organisation of pyiron
README.md
pyiron Development Examples
This Github organisation collects development examples of the pyiron project. Please consider all repositories prototypes for demonstration purposes.
Topics
Scientific Application
Demonstration
Workflows
Data Storage
Graphical User Interfaces
Debugging

Pinned
Loading
  1. pyiron-quantum-espressopyiron-quantum-espressoPublic
    
quantum espresso interface for pyiron based on ase

    Jupyter Notebook
3

  2. remote-executorremote-executorPublic archive
    
Executor interface to submit python function to a Flux queuing system.

    Jupyter Notebook
1

  3. pyiron-free-energypyiron-free-energyPublic
    
"Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science

    Jupyter Notebook
2

2

  4. pyiron-cp2kpyiron-cp2kPublic
    
cp2k interface for pyiron based on pycp2k

    Jupyter Notebook
1

  5. pyiron-gui-examplepyiron-gui-examplePublic
    Jupyter Notebook
2

1

  6. pyiron-nist-workshoppyiron-nist-workshopPublic
    Jupyter Notebook
1

2


Repositories

Showing 10 of 68 repositories
View all repositories
People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages
Loading…
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Loading…

, '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
@pyiron-dev

pyiron-dev

Development Organisation of pyiron
README.md
pyiron Development Examples
This Github organisation collects development examples of the pyiron project. Please consider all repositories prototypes for demonstration purposes.
Topics
Scientific Application
Demonstration
Workflows
Data Storage
Graphical User Interfaces
Debugging

Pinned
Loading
  1. pyiron-quantum-espressopyiron-quantum-espressoPublic
    
quantum espresso interface for pyiron based on ase

    Jupyter Notebook
3

  2. remote-executorremote-executorPublic archive
    
Executor interface to submit python function to a Flux queuing system.

    Jupyter Notebook
1

  3. pyiron-free-energypyiron-free-energyPublic
    
"Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science

    Jupyter Notebook
2

2

  4. pyiron-cp2kpyiron-cp2kPublic
    
cp2k interface for pyiron based on pycp2k

    Jupyter Notebook
1

  5. pyiron-gui-examplepyiron-gui-examplePublic
    Jupyter Notebook
2

1

  6. pyiron-nist-workshoppyiron-nist-workshopPublic
    Jupyter Notebook
1

2


Repositories

Showing 10 of 68 repositories
View all repositories
People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages
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Loading…

, '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
@pyiron-dev

pyiron-dev

Development Organisation of pyiron
README.md
pyiron Development Examples
This Github organisation collects development examples of the pyiron project. Please consider all repositories prototypes for demonstration purposes.
Topics
Scientific Application
Demonstration
Workflows
Data Storage
Graphical User Interfaces
Debugging

Pinned
Loading
  1. pyiron-quantum-espressopyiron-quantum-espressoPublic
    
quantum espresso interface for pyiron based on ase

    Jupyter Notebook
3

  2. remote-executorremote-executorPublic archive
    
Executor interface to submit python function to a Flux queuing system.

    Jupyter Notebook
1

  3. pyiron-free-energypyiron-free-energyPublic
    
"Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science

    Jupyter Notebook
2

2

  4. pyiron-cp2kpyiron-cp2kPublic
    
cp2k interface for pyiron based on pycp2k

    Jupyter Notebook
1

  5. pyiron-gui-examplepyiron-gui-examplePublic
    Jupyter Notebook
2

1

  6. pyiron-nist-workshoppyiron-nist-workshopPublic
    Jupyter Notebook
1

2


Repositories

Showing 10 of 68 repositories
View all repositories
People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages
Loading…
Most used topics
Loading…

, '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
@pyiron-dev

pyiron-dev

Development Organisation of pyiron
README.md
pyiron Development Examples
This Github organisation collects development examples of the pyiron project. Please consider all repositories prototypes for demonstration purposes.
Topics
Scientific Application
Demonstration
Workflows
Data Storage
Graphical User Interfaces
Debugging

Pinned
Loading
  1. pyiron-quantum-espressopyiron-quantum-espressoPublic
    
quantum espresso interface for pyiron based on ase

    Jupyter Notebook
3

  2. remote-executorremote-executorPublic archive
    
Executor interface to submit python function to a Flux queuing system.

    Jupyter Notebook
1

  3. pyiron-free-energypyiron-free-energyPublic
    
"Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science

    Jupyter Notebook
2

2

  4. pyiron-cp2kpyiron-cp2kPublic
    
cp2k interface for pyiron based on pycp2k

    Jupyter Notebook
1

  5. pyiron-gui-examplepyiron-gui-examplePublic
    Jupyter Notebook
2

1

  6. pyiron-nist-workshoppyiron-nist-workshopPublic
    Jupyter Notebook
1

2


Repositories

Showing 10 of 68 repositories
View all repositories
People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages
Loading…
Most used topics
Loading…

, '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
@pyiron-dev

pyiron-dev

Development Organisation of pyiron
README.md
pyiron Development Examples
This Github organisation collects development examples of the pyiron project. Please consider all repositories prototypes for demonstration purposes.
Topics
Scientific Application
Demonstration
Workflows
Data Storage
Graphical User Interfaces
Debugging

Pinned
Loading
  1. pyiron-quantum-espressopyiron-quantum-espressoPublic
    
quantum espresso interface for pyiron based on ase

    Jupyter Notebook
3

  2. remote-executorremote-executorPublic archive
    
Executor interface to submit python function to a Flux queuing system.

    Jupyter Notebook
1

  3. pyiron-free-energypyiron-free-energyPublic
    
"Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science

    Jupyter Notebook
2

2

  4. pyiron-cp2kpyiron-cp2kPublic
    
cp2k interface for pyiron based on pycp2k

    Jupyter Notebook
1

  5. pyiron-gui-examplepyiron-gui-examplePublic
    Jupyter Notebook
2

1

  6. pyiron-nist-workshoppyiron-nist-workshopPublic
    Jupyter Notebook
1

2


Repositories

Showing 10 of 68 repositories
View all repositories
People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages
Loading…
Most used topics
Loading…

, '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
@pyiron-dev

pyiron-dev

Development Organisation of pyiron
README.md
pyiron Development Examples
This Github organisation collects development examples of the pyiron project. Please consider all repositories prototypes for demonstration purposes.
Topics
Scientific Application
Demonstration
Workflows
Data Storage
Graphical User Interfaces
Debugging

Pinned
Loading
  1. pyiron-quantum-espressopyiron-quantum-espressoPublic
    
quantum espresso interface for pyiron based on ase

    Jupyter Notebook
3

  2. remote-executorremote-executorPublic archive
    
Executor interface to submit python function to a Flux queuing system.

    Jupyter Notebook
1

  3. pyiron-free-energypyiron-free-energyPublic
    
"Nonequilibrium free-energy calculation of solids using LAMMPS" Rodrigo Freitas, Mark Asta, and Maurice de Koning. Computational Materials Science

    Jupyter Notebook
2

2

  4. pyiron-cp2kpyiron-cp2kPublic
    
cp2k interface for pyiron based on pycp2k

    Jupyter Notebook
1

  5. pyiron-gui-examplepyiron-gui-examplePublic
    Jupyter Notebook
2

1

  6. pyiron-nist-workshoppyiron-nist-workshopPublic
    Jupyter Notebook
1

2


Repositories

Showing 10 of 68 repositories
View all repositories
People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages
Loading…
Most used topics
Loading…