Commit 4e781c19 authored by Markus Scheidgen's avatar Markus Scheidgen
Browse files

Initial commit of some architecture test code.

parents
.pyenv/
__pycache__
*.egg-info/
data
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[submodule "submodules/python-common"]
path = submodules/python-common
url = git@gitlab.mpcdf.mpg.de:nomad-lab/python-common.git
[submodule "submodules/meta-info"]
path = submodules/nomad-meta-info
url = git@gitlab.mpcdf.mpg.de:nomad-lab/nomad-meta-info.git
[submodule "submodules/parsers/vasp"]
path = submodules/parsers/vasp
url = git@gitlab.mpcdf.mpg.de:nomad-lab/parser-vasp.git
.ropeproject/
\ No newline at end of file
{
// Use IntelliSense to learn about possible attributes.
// Hover to view descriptions of existing attributes.
// For more information, visit: https://go.microsoft.com/fwlink/?linkid=830387
"version": "0.2.0",
"configurations": [
{
"name": "Python: VaspRun",
"type": "python",
"request": "launch",
"cwd": "${workspaceFolder}/submodules/parsers/vasp/",
"program": "${workspaceFolder}/submodules/parsers/vasp/parser/parser-vasp/vaspparser/parser_vasprun.py",
"args": [
"test/examples/oqmd/relaxation/vasprun.xml", "test/examples/oqmd/relaxation/vasprun.xml"
]
},
{
"name": "Python: files.py",
"type": "python",
"request": "launch",
"cwd": "${workspaceFolder}",
"program": "${workspaceFolder}/tests/test_files.py"
},
{
"name": "Python: Current File",
"type": "python",
"request": "launch",
"program": "${file}"
},
{
"name": "Python: Attach",
"type": "python",
"request": "attach",
"localRoot": "${workspaceFolder}",
"remoteRoot": "${workspaceFolder}",
"port": 3000,
"secret": "my_secret",
"host": "localhost"
}
]
}
\ No newline at end of file
{
"python.venvPath": "${workspaceFolder}/.pyenv",
"python.pythonPath": "${workspaceFolder}/.pyenv/bin/python",
"git.ignoreLimitWarning": true
}
\ No newline at end of file
## Installing
```
pip install -r requirements.txt
pip install -e .
```
## Contributing
### Code quality
- There is a style guide to python. Write [pep-8](https://www.python.org/dev/peps/pep-0008/) compliant python code. An exception is the line cap at 79, which can be broken but keep it 90-ish.
- Use docstrings and document any *public* API of each submodule (e.g. python file). Public meaning API that is exposed to other submodules (i.e. other python files). Keep docstrings compliant to [pep-257](https://www.python.org/dev/peps/pep-0257/).
### Tests
To run the test execute this from the project root:
```
```
### Generate the documentation
Install [pdoc](https://pypi.org/project/pdoc/) if necessary, and run this from the project root:
```
pdoc --html --html-dir=./build/docs --overwrite nomad
```
Do serve the current docs via HTTP during development, run
```
pdoc --http --http-port 8080
```
and open [http://localhost:8080/nomad](http://localhost:8080/nomad).
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<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1, minimum-scale=1" />
<title>nomad API documentation</title>
<meta name="description" content="" />
<link href='http://fonts.googleapis.com/css?family=Source+Sans+Pro:400,300' rel='stylesheet' type='text/css'>
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/*! normalize.css v1.1.1 | MIT License | git.io/normalize */
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nav,
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* Remove excess height in iOS 5 devices.
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/**
* Address styling not present in IE 7/8/9, Firefox 3, and Safari 4.
* Known issue: no IE 6 support.
*/
[hidden] {
display: none;
}
/* ==========================================================================
Base
========================================================================== */
/**
* 1. Prevent system color scheme's background color being used in Firefox, IE,
* and Opera.
* 2. Prevent system color scheme's text color being used in Firefox, IE, and
* Opera.
* 3. Correct text resizing oddly in IE 6/7 when body `font-size` is set using
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* 4. Prevent iOS text size adjust after orientation change, without disabling
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/**
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/**
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body {
margin: 0;
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/* ==========================================================================
Links
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/**
* Address `outline` inconsistency between Chrome and other browsers.
*/
a:focus {
outline: thin dotted;
}
/**
* Improve readability when focused and also mouse hovered in all browsers.
*/
a:active,
a:hover {
outline: 0;
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Typography
========================================================================== */
/**
* Address font sizes and margins set differently in IE 6/7.
* Address font sizes within `section` and `article` in Firefox 4+, Safari 5,
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h3 {
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h5 {
font-size: 0.83em;
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h6 {
font-size: 0.67em;
margin: 2.33em 0;
}
/**
* Address styling not present in IE 7/8/9, Safari 5, and Chrome.
*/
abbr[title] {
border-bottom: 1px dotted;
}
/**
* Address style set to `bolder` in Firefox 3+, Safari 4/5, and Chrome.
*/
b,
strong {
font-weight: bold;
}
blockquote {
margin: 1em 40px;
}
/**
* Address styling not present in Safari 5 and Chrome.
*/
dfn {
font-style: italic;
}
/**
* Address differences between Firefox and other browsers.
* Known issue: no IE 6/7 normalization.
*/
hr {
-moz-box-sizing: content-box;
box-sizing: content-box;
height: 0;
}
/**
* Address styling not present in IE 6/7/8/9.
*/
mark {
background: #ff0;
color: #000;
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/**
* Address margins set differently in IE 6/7.
*/
p,
pre {
margin: 1em 0;
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/**
* Correct font family set oddly in IE 6, Safari 4/5, and Chrome.
*/
code,
kbd,
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samp {
font-family: monospace, serif;
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font-size: 1em;
}
/**
* Improve readability of pre-formatted text in all browsers.
*/
pre {
white-space: pre;
white-space: pre-wrap;
word-wrap: break-word;
}
/**
* Address CSS quotes not supported in IE 6/7.
*/
q {
quotes: none;
}
/**
* Address `quotes` property not supported in Safari 4.
*/
q:before,
q:after {
content: '';
content: none;
}
/**
* Address inconsistent and variable font size in all browsers.
*/
small {
font-size: 80%;
}
/**
* Prevent `sub` and `sup` affecting `line-height` in all browsers.
*/
sub,
sup {
font-size: 75%;
line-height: 0;
position: relative;
vertical-align: baseline;
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sup {
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}
sub {
bottom: -0.25em;
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Lists
========================================================================== */
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* Address margins set differently in IE 6/7.
*/
dl,
menu,
ol,
ul {
margin: 1em 0;
}
dd {
margin: 0 0 0 40px;
}
/**
* Address paddings set differently in IE 6/7.
*/
menu,
ol,
ul {
padding: 0 0 0 40px;
}
/**
* Correct list images handled incorrectly in IE 7.
*/
nav ul,
nav ol {
list-style: none;
list-style-image: none;
}
/* ==========================================================================
Embedded content
========================================================================== */
/**
* 1. Remove border when inside `a` element in IE 6/7/8/9 and Firefox 3.
* 2. Improve image quality when scaled in IE 7.
*/
img {
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-ms-interpolation-mode: bicubic; /* 2 */
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/**
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*/
svg:not(:root) {
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/* ==========================================================================
Figures
========================================================================== */
/**
* Address margin not present in IE 6/7/8/9, Safari 5, and Opera 11.
*/
figure {
margin: 0;
}
/* ==========================================================================
Forms
========================================================================== */
/**
* Correct margin displayed oddly in IE 6/7.
*/
form {
margin: 0;
}
/**
* Define consistent border, margin, and padding.
*/
fieldset {
border: 1px solid #c0c0c0;
margin: 0 2px;
padding: 0.35em 0.625em 0.75em;
}
/**
* 1. Correct color not being inherited in IE 6/7/8/9.
* 2. Correct text not wrapping in Firefox 3.
* 3. Correct alignment displayed oddly in IE 6/7.
*/
legend {
border: 0; /* 1 */
padding: 0;
white-space: normal; /* 2 */
*margin-left: -7px; /* 3 */
}
/**
* 1. Correct font size not being inherited in all browsers.
* 2. Address margins set differently in IE 6/7, Firefox 3+, Safari 5,
* and Chrome.
* 3. Improve appearance and consistency in all browsers.
*/
button,
input,
select,
textarea {
font-size: 100%; /* 1 */
margin: 0; /* 2 */
vertical-align: baseline; /* 3 */
*vertical-align: middle; /* 3 */
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/**
* Address Firefox 3+ setting `line-height` on `input` using `!important` in
* the UA stylesheet.
*/
button,
input {
line-height: normal;
}
/**
* Address inconsistent `text-transform` inheritance for `button` and `select`.
* All other form control elements do not inherit `text-transform` values.
* Correct `button` style inheritance in Chrome, Safari 5+, and IE 6+.
* Correct `select` style inheritance in Firefox 4+ and Opera.
*/
button,
select {
text-transform: none;
}
/**
* 1. Avoid the WebKit bug in Android 4.0.* where (2) destroys native `audio`
* and `video` controls.
* 2. Correct inability to style clickable `input` types in iOS.
* 3. Improve usability and consistency of cursor style between image-type
* `input` and others.
* 4. Remove inner spacing in IE 7 without affecting normal text inputs.
* Known issue: inner spacing remains in IE 6.
*/
button,
html input[type="button"], /* 1 */
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cursor: pointer; /* 3 */
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button[disabled],
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/**
* 1. Address box sizing set to content-box in IE 8/9.
* 2. Remove excess padding in IE 8/9.
* 3. Remove excess padding in IE 7.
* Known issue: excess padding remains in IE 6.
*/
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box-sizing: border-box; /* 1 */
padding: 0; /* 2 */
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/**
* 1. Address `appearance` set to `searchfield` in Safari 5 and Chrome.
* 2. Address `box-sizing` set to `border-box` in Safari 5 and Chrome
* (include `-moz` to future-proof).
*/
input[type="search"] {
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* Remove inner padding and search cancel button in Safari 5 and Chrome
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*/
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/**
* 1. Remove default vertical scrollbar in IE 6/7/8/9.
* 2. Improve readability and alignment in all browsers.