-
Notifications
You must be signed in to change notification settings - Fork 836
/
pymatgen.io.abinit.pseudos.html
601 lines (529 loc) · 54.1 KB
/
pymatgen.io.abinit.pseudos.html
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
<!DOCTYPE html>
<html class="writer-html5" lang="en" >
<head>
<meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
<title>pymatgen.io.abinit.pseudos module — pymatgen 2023.5.10 documentation</title>
<link rel="stylesheet" href="_static/pygments.css" type="text/css" />
<link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
<link rel="stylesheet" href="_static/css/custom.css" type="text/css" />
<link rel="canonical" href="https://pymatgen.orgpymatgen.io.abinit.pseudos.html"/>
<!--[if lt IE 9]>
<script src="_static/js/html5shiv.min.js"></script>
<![endif]-->
<script data-url_root="./" id="documentation_options" src="_static/documentation_options.js"></script>
<script src="_static/doctools.js"></script>
<script src="_static/sphinx_highlight.js"></script>
<script src="_static/js/theme.js"></script>
<link rel="index" title="Index" href="genindex.html" />
<link rel="search" title="Search" href="search.html" />
<link rel="next" title="pymatgen.io.abinit.variable module" href="pymatgen.io.abinit.variable.html" />
<link rel="prev" title="pymatgen.io.abinit.netcdf module" href="pymatgen.io.abinit.netcdf.html" />
<script src="https://ajax.googleapis.com/ajax/libs/jquery/3.6.1/jquery.min.js"></script>
<script type="text/javascript">
var _gaq = _gaq || [];
_gaq.push(['_setAccount', 'UA-33990148-1']);
_gaq.push(['_trackPageview']);
</script>
</head>
<body class="wy-body-for-nav">
<div class="wy-grid-for-nav">
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
<div class="wy-side-scroll">
<div class="wy-side-nav-search" style="background: linear-gradient(0deg, rgba(23,63,162,1) 0%, rgba(0,70,192,1) 100%)" >
<a href="index.html">
</a>
<div class="version">
2023.5.10
</div>
<div role="search">
<form id="rtd-search-form" class="wy-form" action="search.html" method="get">
<input type="text" name="q" placeholder="Search docs" aria-label="Search docs" />
<input type="hidden" name="check_keywords" value="yes" />
<input type="hidden" name="area" value="default" />
</form>
</div>
</div><div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="Navigation menu">
<ul class="current">
<li class="toctree-l1"><a class="reference internal" href="introduction.html">Introduction</a></li>
<li class="toctree-l1"><a class="reference internal" href="installation.html">Installation</a></li>
<li class="toctree-l1"><a class="reference internal" href="change_log.html">Change log</a></li>
<li class="toctree-l1"><a class="reference internal" href="compatibility.html">Compatibility</a></li>
<li class="toctree-l1"><a class="reference internal" href="contributing.html">Contributing</a></li>
<li class="toctree-l1"><a class="reference internal" href="usage.html">Usage</a></li>
<li class="toctree-l1"><a class="reference internal" href="team.html">Development Team</a></li>
<li class="toctree-l1"><a class="reference internal" href="references.html">References</a></li>
<li class="toctree-l1 current"><a class="reference internal" href="modules.html">API Docs</a><ul class="current">
<li class="toctree-l2 current"><a class="reference internal" href="pymatgen.html">pymatgen namespace</a><ul class="current">
<li class="toctree-l3 current"><a class="reference internal" href="pymatgen.html#subpackages">Subpackages</a><ul class="current">
<li class="toctree-l4"><a class="reference internal" href="pymatgen.alchemy.html">pymatgen.alchemy package</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.analysis.html">pymatgen.analysis namespace</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.apps.html">pymatgen.apps package</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.cli.html">pymatgen.cli package</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.command_line.html">pymatgen.command_line package</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html">pymatgen.core package</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.electronic_structure.html">pymatgen.electronic_structure package</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.entries.html">pymatgen.entries package</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.ext.html">pymatgen.ext namespace</a></li>
<li class="toctree-l4 current"><a class="reference internal" href="pymatgen.io.html">pymatgen.io namespace</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.optimization.html">pymatgen.optimization package</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.phonon.html">pymatgen.phonon package</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.symmetry.html">pymatgen.symmetry package</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.transformations.html">pymatgen.transformations package</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.util.html">pymatgen.util package</a></li>
<li class="toctree-l4"><a class="reference internal" href="pymatgen.vis.html">pymatgen.vis package</a></li>
</ul>
</li>
<li class="toctree-l3"><a class="reference internal" href="pymatgen.html#submodules">Submodules</a></li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
</nav>
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" style="background: linear-gradient(0deg, rgba(23,63,162,1) 0%, rgba(0,70,192,1) 100%)" >
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
<a href="index.html">pymatgen</a>
</nav>
<div class="wy-nav-content">
<div class="rst-content style-external-links">
<div role="navigation" aria-label="Page navigation">
<ul class="wy-breadcrumbs">
<li><a href="index.html" class="icon icon-home" aria-label="Home"></a></li>
<li class="breadcrumb-item"><a href="modules.html">pymatgen</a></li>
<li class="breadcrumb-item"><a href="pymatgen.html">pymatgen namespace</a></li>
<li class="breadcrumb-item"><a href="pymatgen.io.html">pymatgen.io namespace</a></li>
<li class="breadcrumb-item"><a href="pymatgen.io.abinit.html">pymatgen.io.abinit package</a></li>
<li class="breadcrumb-item active">pymatgen.io.abinit.pseudos module</li>
<li class="wy-breadcrumbs-aside">
<a href="https://github.com/materialsproject/pymatgen/blob/master/docs_rst/pymatgen.io.abinit.pseudos.rst" class="fa fa-github"> Edit on GitHub</a>
</li>
</ul>
<hr/>
</div>
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
<div itemprop="articleBody">
<section id="module-pymatgen.io.abinit.pseudos">
<span id="pymatgen-io-abinit-pseudos-module"></span><h1>pymatgen.io.abinit.pseudos module<a class="headerlink" href="#module-pymatgen.io.abinit.pseudos" title="Permalink to this heading"></a></h1>
<p>This module provides objects describing the basic parameters of the
pseudopotentials used in Abinit, and a parser to instantiate pseudopotential objects..</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Pseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L86-L397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Abstract base class defining the methods that must be
implemented by the concrete pseudo-potential sub-classes.</p>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.Z">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.Z" title="Permalink to this definition"></a></dt>
<dd><p>The atomic number of the atom.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.Z_val">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.Z_val" title="Permalink to this definition"></a></dt>
<dd><p>Valence charge.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L242-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_dict" title="Permalink to this definition"></a></dt>
<dd><p>Return dictionary for MSONable protocol.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.as_pseudo">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_pseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L92-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_pseudo" title="Permalink to this definition"></a></dt>
<dd><p>Convert obj into a pseudo. Accepts:</p>
<blockquote>
<div><ul class="simple">
<li><p>Pseudo object.</p></li>
<li><p>string defining a valid path.</p></li>
</ul>
</div></blockquote>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.as_tmpfile">
<span class="sig-name descname"><span class="pre">as_tmpfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmpdir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L272-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_tmpfile" title="Permalink to this definition"></a></dt>
<dd><p>Copy the pseudopotential to a temporary a file and returns a new pseudopotential object.
Useful for unit tests in which we have to change the content of the file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tmpdir</strong> – If None, a new temporary directory is created and files are copied here
else tmpdir is used.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.basename">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">basename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.basename" title="Permalink to this definition"></a></dt>
<dd><p>File basename.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.compute_md5">
<span class="sig-name descname"><span class="pre">compute_md5</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L224-L232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.compute_md5" title="Permalink to this definition"></a></dt>
<dd><p>Compute and erturn MD5 hash value.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.djrepo_path">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">djrepo_path</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.djrepo_path" title="Permalink to this definition"></a></dt>
<dd><p>The path of the djrepo file. None if file does not exist.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.element">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.element" title="Permalink to this definition"></a></dt>
<dd><p>Pymatgen <code class="xref py py-class docutils literal notranslate"><span class="pre">Element</span></code>.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.filepath">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">filepath</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.filepath" title="Permalink to this definition"></a></dt>
<dd><p>Absolute path to pseudopotential file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L259-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.from_dict" title="Permalink to this definition"></a></dt>
<dd><p>Build instance from dictionary (MSONable protocol).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.from_file">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L102-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.from_file" title="Permalink to this definition"></a></dt>
<dd><p>Build an instance of a concrete Pseudo subclass from filename.
Note: the parser knows the concrete class that should be instantiated
Client code should rely on the abstract interface provided by Pseudo.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.has_dojo_report">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_dojo_report</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.has_dojo_report" title="Permalink to this definition"></a></dt>
<dd><p>True if the pseudo has an associated <cite>DOJO_REPORT</cite> section.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.has_hints">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_hints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.has_hints" title="Permalink to this definition"></a></dt>
<dd><p>True if self provides hints on the cutoff energy.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.hint_for_accuracy">
<span class="sig-name descname"><span class="pre">hint_for_accuracy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L318-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.hint_for_accuracy" title="Permalink to this definition"></a></dt>
<dd><p>Returns a <code class="xref py py-class docutils literal notranslate"><span class="pre">Hint</span></code> object with the suggested value of ecut [Ha] and
pawecutdg [Ha] for the given accuracy.
ecut and pawecutdg are set to zero if no hint is available.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>accuracy</strong> – [“low”, “normal”, “high”]</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.isnc">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.isnc" title="Permalink to this definition"></a></dt>
<dd><p>True if norm-conserving pseudopotential.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.ispaw">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.ispaw" title="Permalink to this definition"></a></dt>
<dd><p>True if PAW pseudopotential.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.l_local">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.l_local" title="Permalink to this definition"></a></dt>
<dd><p>Angular momentum used for the local part.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.l_max">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.l_max" title="Permalink to this definition"></a></dt>
<dd><p>Maximum angular momentum.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.md5">
<span class="sig-name descname"><span class="pre">md5</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.md5" title="Permalink to this definition"></a></dt>
<dd><p>MD5 hash value.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.open_pspsfile">
<span class="sig-name descname"><span class="pre">open_pspsfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L351-L397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.open_pspsfile" title="Permalink to this definition"></a></dt>
<dd><p>Calls Abinit to compute the internal tables for the application of the
pseudopotential part. Returns <code class="xref py py-class docutils literal notranslate"><span class="pre">PspsFile</span></code> object providing methods
to plot and analyze the data or None if file is not found or it’s not readable.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>ecut</strong> – Cutoff energy in Hartree.</p></li>
<li><p><strong>pawecutdg</strong> – Cutoff energy for the PAW double grid.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.summary">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.summary" title="Permalink to this definition"></a></dt>
<dd><p>String summarizing the most important properties.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.supports_soc">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.supports_soc" title="Permalink to this definition"></a></dt>
<dd><p>True if the pseudo can be used in a calculation with spin-orbit coupling.
Base classes should provide a concrete implementation that computes this value.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.symbol">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.symbol" title="Permalink to this definition"></a></dt>
<dd><p>Element symbol.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.to_string">
<span class="sig-name descname"><span class="pre">to_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L130-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.to_string" title="Permalink to this definition"></a></dt>
<dd><p>String representation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.type">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.type" title="Permalink to this definition"></a></dt>
<dd><p>Type of pseudo.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoTable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1557-L1918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Define the pseudopotentials from the element table.
Individidual elements are accessed by name, symbol or atomic number.</p>
<p>For example, the following all retrieve iron:</p>
<p>print elements[26]
Fe
print elements.Fe
Fe
print elements.symbol(‘Fe’)
Fe
print elements.name(‘iron’)
Fe
print elements.isotope(‘Fe’)
Fe</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>pseudos</strong> – List of pseudopotentials or filepaths</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.all_combinations_for_elements">
<span class="sig-name descname"><span class="pre">all_combinations_for_elements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_symbols</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1737-L1753"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.all_combinations_for_elements" title="Permalink to this definition"></a></dt>
<dd><p>Return a list with all the possible combination of pseudos
for the given list of element_symbols.
Each item is a list of pseudopotential objects.</p>
<p>Example:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">table</span><span class="o">.</span><span class="n">all_combinations_for_elements</span><span class="p">([</span><span class="s2">"Li"</span><span class="p">,</span> <span class="s2">"F"</span><span class="p">])</span>
</pre></div>
</div>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.allnc">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">allnc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.allnc" title="Permalink to this definition"></a></dt>
<dd><p>True if all pseudos are norm-conserving.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.allpaw">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">allpaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.allpaw" title="Permalink to this definition"></a></dt>
<dd><p>True if all pseudos are PAW.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1706-L1719"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.as_dict" title="Permalink to this definition"></a></dt>
<dd><p>Return dictionary for MSONable protocol.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.as_table">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">items</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1576-L1583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.as_table" title="Permalink to this definition"></a></dt>
<dd><p>Return an instance of <a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><code class="xref py py-class docutils literal notranslate"><span class="pre">PseudoTable</span></code></a> from the iterable items.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1721-L1729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.from_dict" title="Permalink to this definition"></a></dt>
<dd><p>Build instance from dictionary (MSONable protocol).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.from_dir">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_dirs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'_*'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1585-L1626"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.from_dir" title="Permalink to this definition"></a></dt>
<dd><p>Find all pseudos in the directory tree starting from top.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>top</strong> – Top of the directory tree</p></li>
<li><p><strong>exts</strong> – List of files extensions. if exts == “all_files”
we try to open all files in top</p></li>
<li><p><strong>exclude_dirs</strong> – Wildcard used to exclude directories.</p></li>
</ul>
</dd>
</dl>
<p>return: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><code class="xref py py-class docutils literal notranslate"><span class="pre">PseudoTable</span></code></a> sorted by atomic number Z.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.get_pseudos_for_structure">
<span class="sig-name descname"><span class="pre">get_pseudos_for_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1827-L1838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.get_pseudos_for_structure" title="Permalink to this definition"></a></dt>
<dd><p>Return the list of <a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">Pseudo</span></code></a> objects to be used for this <code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code>.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>structure</strong> – pymatgen <code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code>.</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><ul class="simple">
<li><p><strong>ValueError</strong> – </p></li>
<li><p><strong>multiple occurrences are present in the table.</strong> – </p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.is_complete">
<span class="sig-name descname"><span class="pre">is_complete</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">118</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1731-L1735"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.is_complete" title="Permalink to this definition"></a></dt>
<dd><p>True if table is complete i.e. all elements with Z < zmax have at least on pseudopotential</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.print_table">
<span class="sig-name descname"><span class="pre">print_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream=<_io.TextIOWrapper</span> <span class="pre">name='<stdout>'</span> <span class="pre">mode='w'</span> <span class="pre">encoding='utf-8'></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_function=None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1840-L1851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.print_table" title="Permalink to this definition"></a></dt>
<dd><p>A pretty ASCII printer for the periodic table, based on some filter_function.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>stream</strong> – file-like object</p></li>
<li><p><strong>filter_function</strong> – A filtering function that take a Pseudo as input and returns a boolean.
For example, setting filter_function = lambda p: p.Z_val > 2 will print
a periodic table containing only pseudos with Z_val > 2.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.pseudo_with_symbol">
<span class="sig-name descname"><span class="pre">pseudo_with_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_multi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1755-L1773"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.pseudo_with_symbol" title="Permalink to this definition"></a></dt>
<dd><p>Return the pseudo with the given chemical symbol.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>symbols</strong> – String with the chemical symbol of the element</p></li>
<li><p><strong>allow_multi</strong> – By default, the method raises ValueError
if multiple occurrences are found. Use allow_multi to prevent this.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError if symbol is not found</strong><strong> or </strong><strong>multiple occurrences are present and not allow_multi</strong> – </p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.pseudos_with_symbols">
<span class="sig-name descname"><span class="pre">pseudos_with_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1775-L1793"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.pseudos_with_symbols" title="Permalink to this definition"></a></dt>
<dd><p>Return the pseudos with the given chemical symbols.</p>
<dl class="field-list simple">
<dt class="field-odd">Raises<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>ValueError if one</strong><strong> of </strong><strong>the symbols is not found</strong><strong> or </strong><strong>multiple occurrences are present.</strong> – </p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select">
<span class="sig-name descname"><span class="pre">select</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">condition</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><span class="pre">PseudoTable</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1888-L1898"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select" title="Permalink to this definition"></a></dt>
<dd><p>Select only those pseudopotentials for which condition is True.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>condition</strong> – Function that accepts a <a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">Pseudo</span></code></a> object and returns True or False.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>New PseudoTable instance with pseudos for which condition is True.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable">PseudoTable</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select_family">
<span class="sig-name descname"><span class="pre">select_family</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">family</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1913-L1918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_family" title="Permalink to this definition"></a></dt>
<dd><p>Return PseudoTable with element belonging to the specified family, e.g. family=”alkaline”</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select_rows">
<span class="sig-name descname"><span class="pre">select_rows</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rows</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1904-L1911"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_rows" title="Permalink to this definition"></a></dt>
<dd><p>Return new class:<cite>PseudoTable</cite> object with pseudos in the given rows of the periodic table.
rows can be either a int or a list of integers.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select_symbols">
<span class="sig-name descname"><span class="pre">select_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ret_list</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1795-L1825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_symbols" title="Permalink to this definition"></a></dt>
<dd><p>Return a <a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><code class="xref py py-class docutils literal notranslate"><span class="pre">PseudoTable</span></code></a> with the pseudopotentials with the given list of chemical symbols.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>symbols</strong> – str or list of symbols
Prepend the symbol string with “-”, to exclude pseudos.</p></li>
<li><p><strong>ret_list</strong> – if True a list of pseudos is returned instead of a <a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><code class="xref py py-class docutils literal notranslate"><span class="pre">PseudoTable</span></code></a></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.sort_by_z">
<span class="sig-name descname"><span class="pre">sort_by_z</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1884-L1886"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.sort_by_z" title="Permalink to this definition"></a></dt>
<dd><p>Return a new <a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><code class="xref py py-class docutils literal notranslate"><span class="pre">PseudoTable</span></code></a> with pseudos sorted by Z</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.sorted">
<span class="sig-name descname"><span class="pre">sorted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">attrname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1866-L1882"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.sorted" title="Permalink to this definition"></a></dt>
<dd><p>Sort the table according to the value of attribute attrname.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><cite>PseudoTable</cite> object</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>New class</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.to_table">
<span class="sig-name descname"><span class="pre">to_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filter_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1853-L1864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.to_table" title="Permalink to this definition"></a></dt>
<dd><p>Return string with data in tabular form.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.with_dojo_report">
<span class="sig-name descname"><span class="pre">with_dojo_report</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../io/abinit/pseudos.py#L1900-L1902"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.with_dojo_report" title="Permalink to this definition"></a></dt>
<dd><p>Select pseudos containing the DOJO_REPORT section. Return new class:<cite>PseudoTable</cite> object.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.zlist">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">zlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.zlist" title="Permalink to this definition"></a></dt>
<dd><p>Ordered list with the atomic numbers available in the table.</p>
</dd></dl>
</dd></dl>
</section>
</div>
</div>
<footer>
<hr/>
<div role="contentinfo">
<p>© Copyright 2011, Pymatgen Development Team.</p>
</div>
Built with <a href="https://www.sphinx-doc.org/">Sphinx</a> using a
<a href="https://github.com/readthedocs/sphinx_rtd_theme">theme</a>
provided by <a href="https://readthedocs.org">Read the Docs</a>.
</footer>
</div>
</div>
</section>
</div>
<script>
jQuery(function () {
SphinxRtdTheme.Navigation.enable(true);
});
</script>
<div class="footer">This page uses <a href="http://analytics.google.com/">
Google Analytics</a> to collect statistics. You can disable it by blocking
the JavaScript coming from www.google-analytics.com.
<script type="text/javascript">
(function() {
var ga = document.createElement('script');
ga.src = ('https:' == document.location.protocol ?
'https://ssl' : 'http://www') + '.google-analytics.com/ga.js';
ga.setAttribute('async', 'true');
document.documentElement.firstChild.appendChild(ga);
})();
</script>
</div>
</body>
</html>