mirror of
https://github.com/triqs/dft_tools
synced 2024-11-07 06:33:48 +01:00
Added a small test suite for 'c_plocar_io' module
This commit is contained in:
Oleg E. Peil
Michel Ferrero
parent
19a30034f5
commit
7e894d98f6
@ -1,7 +1,7 @@
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#include <Python.h>
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#include <Python.h>
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#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION
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//#define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION
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#include <numpy/arrayobject.h>
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#include <numpy/arrayobject.h>
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#include <complex.h>
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#include <complex.h>
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@ -9,7 +9,7 @@
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#define MAX_STR_LEN 512
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#define MAX_STR_LEN 512
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static int verbose = 1;
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static int verbose = 0;
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typedef struct {
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typedef struct {
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int nion;
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int nion;
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@ -76,7 +76,7 @@ io_read_plocar(PyObject *self, PyObject *args)
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fh = fopen(fname, "r");
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fh = fopen(fname, "r");
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if(fh == NULL) {
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if(fh == NULL) {
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// Treat this error separately because no clean-up is necessary
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// Treat this error separately because no clean-up is necessary
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strncpy(errmsg, "Error opening PLOCAR\n", MAX_STR_LEN);
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snprintf(errmsg, MAX_STR_LEN, "Error opening %s\n", fname);
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strncat(errmsg, strerror(errno), MAX_STR_LEN);
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strncat(errmsg, strerror(errno), MAX_STR_LEN);
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PyErr_SetString(PyExc_IOError, errmsg);
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PyErr_SetString(PyExc_IOError, errmsg);
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return NULL;
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return NULL;
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@ -162,13 +162,12 @@ io_read_plocar(PyObject *self, PyObject *args)
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// Handle IO-errors
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// Handle IO-errors
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//
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//
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ioerror:
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ioerror:
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printf("Error number: %d\n", errno);
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if(feof(fh)) {
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if(feof(fh)) {
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PyErr_SetString(PyExc_IOError, "End-of-file reading PLOCAR");
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snprintf(errmsg, MAX_STR_LEN, "End-of-file reading %s", fname);
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PyErr_SetString(PyExc_IOError, errmsg);
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}
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}
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else {
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else {
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strncpy(errmsg, "Error reading PLOCAR\n", MAX_STR_LEN);
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snprintf(errmsg, MAX_STR_LEN, "Error reading %s: %s", fname, strerror(errno));
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strncat(errmsg, strerror(errno), MAX_STR_LEN);
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PyErr_SetString(PyExc_IOError, errmsg);
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PyErr_SetString(PyExc_IOError, errmsg);
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}
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}
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2
python/converters/vasp/test/plocar_io/.gitignore
vendored
Normal file
2
python/converters/vasp/test/plocar_io/.gitignore
vendored
Normal file
@ -0,0 +1,2 @@
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*.pyc
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*.test
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BIN
python/converters/vasp/test/plocar_io/PLOCAR.example
Normal file
BIN
python/converters/vasp/test/plocar_io/PLOCAR.example
Normal file
Binary file not shown.
2401
python/converters/vasp/test/plocar_io/PLOCAR.example.out
Normal file
2401
python/converters/vasp/test/plocar_io/PLOCAR.example.out
Normal file
File diff suppressed because it is too large
Load Diff
259
python/converters/vasp/test/plocar_io/PLOCAR.noprec
Normal file
259
python/converters/vasp/test/plocar_io/PLOCAR.noprec
Normal file
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0000360: 4e2b 9eaa 4723 e13f 0000 0000 0000 0000 N+..G#.?........
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0000380: 3614 5bd6 5785 77be 0000 0000 0000 0000 6.[.W.w.........
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0000390: dc11 2b1c 7a8f d0bf 0000 0000 0000 0000 ..+.z...........
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00003a0: bacd a52a 3e27 f33d 0000 0000 0000 0000 ...*>'.=........
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00003b0: 0000 0000 0000 0040 3ec2 a914 b349 953e .......@>....I.>
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00003c0: 0000 0000 0000 0000 e1e1 30f2 ec27 b1be ..........0..'..
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00003d0: 0000 0000 0000 0000 f9fa cf80 b262 a33e .............b.>
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0000410: 0000 0000 0000 0000 04ec d82c 5973 f73d ...........,Ys.=
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0000430: 0000 0000 0000 0000 b680 c91e 7c87 7e3e ............|.~>
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0000440: 0000 0000 0000 0000 8399 6cf2 a7a8 733a ..........l...s:
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0000450: a226 c082 8d99 a2be 0000 0000 0000 0000 .&..............
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0000460: 4f75 9af5 f751 88be 0000 0000 0000 0000 Ou...Q..........
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0000470: c87f 8c77 6f11 8c3e 0000 0000 0000 0000 ...wo..>........
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0000480: 634e 55db dffe 88be 0000 0000 0000 0000 cNU.............
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0000490: b9a2 7a78 99f2 33be 0000 0000 0000 0000 ..zx..3.........
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00004b0: 34f6 8e31 ebb1 a3bf 0000 0000 0000 0000 4..1............
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00004d0: fca1 4ac0 516b ea3f 0000 0000 0000 0000 ..J.Qk.?........
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0000560: 0000 0000 0000 0000 df05 97c4 fdcd a8bf ................
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0000a00: 0000 0000 0000 0000 959c e520 beb6 afbf ........... ....
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0000a10: 0000 0000 0000 0000 5cac baff e1c3 3a3e ........\.....:>
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0000a20: 0000 0000 0000 0000 3604 e0c7 994f a2bf ........6....O..
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0000a30: 0000 0000 0000 0000 8081 c5a2 1f01 0000 ................
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0000a40: 28c4 2e02 16af 583e 0000 0000 0000 0000 (.....X>........
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0000a50: 0ffd a93a a81a 713e 0000 0000 0000 0000 ...:..q>........
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0000a60: 5e9a f9f0 614e 803e 0000 0000 0000 0000 ^...aN.>........
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0000a70: 82fc d823 ff71 673e 0000 0000 0000 0000 ...#.qg>........
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0000a80: 8a5f 1480 3d19 d2bf 0000 0000 0000 0000 ._..=...........
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0000a90: c0c4 bdfa 0b27 833e 0000 0000 0000 0000 .....'.>........
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0000aa0: 802d 5ea3 1560 653e 0000 0000 0000 0000 .-^..`e>........
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0000ab0: 7295 957f 3d19 d2bf 0000 0000 0000 0000 r...=...........
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0000ac0: 40fa 65d6 bd01 73be 0000 0000 0000 0000 @.e...s.........
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0000ad0: 0000 0000 0000 0040 4e7a c103 c082 c7bd .......@Nz......
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0000ae0: 0000 0000 0000 0000 fe64 e1e0 da19 afbf .........d......
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||||||
|
0000af0: 0000 0000 0000 0000 ddf4 52d5 f436 b0bf ..........R..6..
|
||||||
|
0000b00: 0000 0000 0000 0000 e2d5 34c7 96bc afbf ..........4.....
|
||||||
|
0000b10: 0000 0000 0000 0000 0017 aab8 55ff 70be ............U.p.
|
||||||
|
0000b20: 0000 0000 0000 0000 589f c883 5b70 703e ........X...[pp>
|
||||||
|
0000b30: 0000 0000 0000 0000 7039 f1f7 45b0 a23e ........p9..E..>
|
||||||
|
0000b40: 0000 0000 0000 0000 88a2 4a66 36fa 613e ..........Jf6.a>
|
||||||
|
0000b50: 0000 0000 0000 0000 3026 f8db ef44 99be ........0&...D..
|
||||||
|
0000b60: 0000 0000 0000 0000 0000 0000 0000 0040 ...............@
|
||||||
|
0000b70: 3ab1 0ba7 a58d d2bd 0000 0000 0000 0000 :...............
|
||||||
|
0000b80: c804 25ad 7e1f d0bf 0000 0000 0000 0000 ..%.~...........
|
||||||
|
0000b90: 4bbc 7b17 11ee d43f 0000 0000 0000 0000 K.{....?........
|
||||||
|
0000ba0: 4057 bff4 a604 b3bf 0000 0000 0000 0000 @W..............
|
||||||
|
0000bb0: 204f 5c0e 7187 5d3e 0000 0000 0000 0000 O\.q.]>........
|
||||||
|
0000bc0: 6070 df46 86ab 61be 0000 0000 0000 0000 `p.F..a.........
|
||||||
|
0000bd0: 40e4 5596 c4f6 b2be 0000 0000 0000 0000 @.U.............
|
||||||
|
0000be0: 003e 6579 2fc2 463e 0000 0000 0000 0000 .>ey/.F>........
|
||||||
|
0000bf0: 500b 4582 321f aa3e 0000 0000 0000 0000 P.E.2..>........
|
||||||
|
0000c00: 0000 0000 0000 0040 06c8 13a4 8c3a a63d .......@.....:.=
|
||||||
|
0000c10: 0000 0000 0000 0000 75d4 3257 e329 bb3f ........u.2W.).?
|
||||||
|
0000c20: 0000 0000 0000 0000 9b49 12ad 2322 c43f .........I..#".?
|
||||||
|
0000c30: 0000 0000 0000 0000 a2cc ac0f d9ca d0bf ................
|
||||||
|
0000c40: 0000 0000 0000 0000 d8ec a498 2321 67be ............#!g.
|
||||||
|
0000c50: 0000 0000 0000 0000 e8f4 36bb 3418 613e ..........6.4.a>
|
||||||
|
0000c60: 0000 0000 0000 0000 e08d cf0e c0c9 913e ...............>
|
||||||
|
0000c70: 0000 0000 0000 0000 f0c4 1ee7 d94e 4f3e .............NO>
|
||||||
|
0000c80: 0000 0000 0000 0000 20a2 909f 5b09 78be ........ ...[.x.
|
||||||
|
0000c90: 0000 0000 0000 0000 0000 0000 0000 0040 ...............@
|
||||||
|
0000ca0: 2a69 653b ad47 11be 0000 0000 0000 0000 *ie;.G..........
|
||||||
|
0000cb0: cede b402 68eb 463e 0000 0000 0000 0000 ....h.F>........
|
||||||
|
0000cc0: 3870 f49b c4e9 42be 0000 0000 0000 0000 8p....B.........
|
||||||
|
0000cd0: 7a5a 85f4 c17f 7dbe 0000 0000 0000 0000 zZ....}.........
|
||||||
|
0000ce0: b4bd abe6 dea9 afbd 0000 0000 0000 0000 ................
|
||||||
|
0000cf0: 303f 810e 3a8d 4d3e 0000 0000 0000 0000 0?..:.M>........
|
||||||
|
0000d00: 56c1 caac 92eb 103f 0000 0000 0000 0000 V......?........
|
||||||
|
0000d10: 90ea 6654 0d81 4dbe 0000 0000 0000 0000 ..fT..M.........
|
||||||
|
0000d20: 64dc 70c8 7b05 e2bf 0000 0000 0000 0000 d.p.{...........
|
||||||
|
0000d30: 0000 0000 0000 0040 881e 655a 1470 193e .......@..eZ.p.>
|
||||||
|
0000d40: 0000 0000 0000 0000 5c83 cc86 f7c5 a0be ........\.......
|
||||||
|
0000d50: 0000 0000 0000 0000 97ef ee3f c5d5 a43e ...........?...>
|
||||||
|
0000d60: 0000 0000 0000 0000 68b0 b504 dde5 7a3e ........h.....z>
|
||||||
|
0000d70: 0000 0000 0000 0000 2cba e388 789d 55be ........,...x.U.
|
||||||
|
0000d80: 0000 0000 0000 0000 f8cf 5c01 9a90 453e ..........\...E>
|
||||||
|
0000d90: 0000 0000 0000 0000 d030 93fe 8c13 e73f .........0.....?
|
||||||
|
0000da0: 0000 0000 0000 0000 b035 f3eb 43a0 453e .........5..C.E>
|
||||||
|
0000db0: 0000 0000 0000 0000 0c87 8334 9f14 093f ...........4...?
|
||||||
|
0000dc0: 0000 0000 0000 0000 2401 9267 ed96 9e11 ........$..g....
|
||||||
|
0000dd0: 1453 f0fd 5952 b1be 0000 0000 0000 0000 .S..YR..........
|
||||||
|
0000de0: c09b f917 e482 733e 0000 0000 0000 0000 ......s>........
|
||||||
|
0000df0: 38a0 a3a4 8b34 70be 0000 0000 0000 0000 8....4p.........
|
||||||
|
0000e00: 9f13 40bf ee7c 953e 0000 0000 0000 0000 ..@..|.>........
|
||||||
|
0000e10: c064 795f 3853 dcbf 0000 0000 0000 0000 .dy_8S..........
|
||||||
|
0000e20: 82db 8bbd c448 e0bf 0000 0000 0000 0000 .....H..........
|
||||||
|
0000e30: 00d9 583c 9511 13be 0000 0000 0000 0000 ..X<............
|
||||||
|
0000e40: 7ed6 1219 5f6a e0bf 0000 0000 0000 0000 ~..._j..........
|
||||||
|
0000e50: f062 5384 fbe4 4a3e 0000 0000 0000 0000 .bS...J>........
|
||||||
|
0000e60: fca3 76c4 d096 9e11 56a9 ac12 fc7f 5b3e ..v.....V.....[>
|
||||||
|
0000e70: 0000 0000 0000 0000 7479 84d6 0789 833e ........ty.....>
|
||||||
|
0000e80: 0000 0000 0000 0000 6eab 07b9 1af0 73be ........n.....s.
|
||||||
|
0000e90: 0000 0000 0000 0000 1d62 1157 7be7 69be .........b.W{.i.
|
||||||
|
0000ea0: 0000 0000 0000 0000 70d4 0b85 7ebb e5bf ........p...~...
|
||||||
|
0000eb0: 0000 0000 0000 0000 0e44 6738 50e2 ce3f .........Dg8P..?
|
||||||
|
0000ec0: 0000 0000 0000 0000 a033 dbb1 7275 89be .........3..ru..
|
||||||
|
0000ed0: 0000 0000 0000 0000 7a0a 264c 8815 d63f ........z.&L...?
|
||||||
|
0000ee0: 0000 0000 0000 0000 48be 232f 416d 6dbe ........H.#/Amm.
|
||||||
|
0000ef0: 0000 0000 0000 0000 6c89 eea2 ca96 9e11 ........l.......
|
||||||
|
0000f00: d229 6415 ccd1 56be 0000 0000 0000 0000 .)d...V.........
|
||||||
|
0000f10: c5e6 8a3b 6352 6d3e 0000 0000 0000 0000 ...;cRm>........
|
||||||
|
0000f20: c006 0629 c7b9 61be 0000 0000 0000 0000 ...)..a.........
|
||||||
|
0000f30: eb93 83ea 8a6e 873e 0000 0000 0000 0000 .....n.>........
|
||||||
|
0000f40: 5e7e cd97 e492 a2bf 0000 0000 0000 0000 ^~..............
|
||||||
|
0000f50: 66b4 4e2e c8c7 df3f 0000 0000 0000 0000 f.N....?........
|
||||||
|
0000f60: 20b1 e909 b146 6bbe 0000 0000 0000 0000 ....Fk.........
|
||||||
|
0000f70: 2a3c 70b7 35a3 ddbf 0000 0000 0000 0000 *<p.5...........
|
||||||
|
0000f80: 74b6 c8b7 b940 7d3e 0000 0000 0000 0000 t....@}>........
|
||||||
|
0000f90: 0000 0000 0000 0000 5885 1587 8115 863e ........X......>
|
||||||
|
0000fa0: 0000 0000 0000 0000 5731 2901 cb37 8c3f ........W1)..7.?
|
||||||
|
0000fb0: 0000 0000 0000 0000 78b2 2004 a4f6 93bf ........x. .....
|
||||||
|
0000fc0: 0000 0000 0000 0000 0c44 e87d 42c8 38bf .........D.}B.8.
|
||||||
|
0000fd0: 0000 0000 0000 0000 602d 038e a134 d2bd ........`-...4..
|
||||||
|
0000fe0: 0000 0000 0000 0000 5caf 16ba 529a de3d ........\...R..=
|
||||||
|
0000ff0: 0000 0000 0000 0000 309b d8db 54ed 7abe ........0...T.z.
|
||||||
|
0001000: 0000 0000 0000 0000 5834 d03b cd6f c83d ........X4.;.o.=
|
||||||
|
0001010: 0000 0000 0000 0000 40d4 d431 2db2 2f3e ........@..1-./>
|
||||||
|
0001020: 0000 0000 0000 0000 0a .........
|
||||||
BIN
python/converters/vasp/test/plocar_io/PLOCAR.prec8
Normal file
BIN
python/converters/vasp/test/plocar_io/PLOCAR.prec8
Normal file
Binary file not shown.
272
python/converters/vasp/test/plocar_io/PLOCAR.prec8.out
Normal file
272
python/converters/vasp/test/plocar_io/PLOCAR.prec8.out
Normal file
@ -0,0 +1,272 @@
|
|||||||
|
nlm = 9
|
||||||
|
1 1 1 1 2.00000
|
||||||
|
1 0.0000000 0.0000000
|
||||||
|
2 0.4050880 0.0000000
|
||||||
|
3 0.4029369 0.0000000
|
||||||
|
4 0.4057568 0.0000000
|
||||||
|
5 -0.0000006 0.0000000
|
||||||
|
6 -0.0000004 0.0000000
|
||||||
|
7 0.0000001 0.0000000
|
||||||
|
8 -0.0000004 0.0000000
|
||||||
|
9 0.0000002 0.0000000
|
||||||
|
1 1 1 2 2.00000
|
||||||
|
1 -0.0000000 0.0000000
|
||||||
|
2 0.1930381 0.0000000
|
||||||
|
3 -0.6538923 0.0000000
|
||||||
|
4 0.4568927 0.0000000
|
||||||
|
5 -0.0000004 0.0000000
|
||||||
|
6 -0.0000007 0.0000000
|
||||||
|
7 -0.0000007 0.0000000
|
||||||
|
8 0.0000001 0.0000000
|
||||||
|
9 0.0000003 0.0000000
|
||||||
|
1 1 1 3 2.00000
|
||||||
|
1 0.0000000 0.0000000
|
||||||
|
2 -0.7428721 0.0000000
|
||||||
|
3 0.1099217 0.0000000
|
||||||
|
4 0.6337009 0.0000000
|
||||||
|
5 0.0000011 0.0000000
|
||||||
|
6 0.0000017 0.0000000
|
||||||
|
7 0.0000004 0.0000000
|
||||||
|
8 -0.0000001 0.0000000
|
||||||
|
9 -0.0000001 0.0000000
|
||||||
|
1 1 1 4 2.00000
|
||||||
|
1 -0.3182364 0.0000000
|
||||||
|
2 0.0000000 0.0000000
|
||||||
|
3 -0.0000000 0.0000000
|
||||||
|
4 -0.0000000 0.0000000
|
||||||
|
5 0.0000001 0.0000000
|
||||||
|
6 0.0000001 0.0000000
|
||||||
|
7 0.0000000 0.0000000
|
||||||
|
8 0.0000001 0.0000000
|
||||||
|
9 0.0000000 0.0000000
|
||||||
|
1 1 1 5 2.00000
|
||||||
|
1 -0.0000008 0.0000000
|
||||||
|
2 -0.0000013 0.0000000
|
||||||
|
3 0.0000010 0.0000000
|
||||||
|
4 0.0000008 0.0000000
|
||||||
|
5 -0.3314341 0.0000000
|
||||||
|
6 -0.3414627 0.0000000
|
||||||
|
7 -0.0000000 0.0000000
|
||||||
|
8 -0.3413397 0.0000000
|
||||||
|
9 -0.0000000 0.0000000
|
||||||
|
1 1 1 6 2.00000
|
||||||
|
1 -0.0000006 0.0000000
|
||||||
|
2 -0.0000005 0.0000000
|
||||||
|
3 -0.0000009 0.0000000
|
||||||
|
4 -0.0000006 0.0000000
|
||||||
|
5 0.5355566 0.0000000
|
||||||
|
6 -0.2614713 0.0000000
|
||||||
|
7 -0.0000001 0.0000000
|
||||||
|
8 -0.2587571 0.0000000
|
||||||
|
9 0.0000000 0.0000000
|
||||||
|
1 1 1 7 2.00000
|
||||||
|
1 0.0000003 0.0000000
|
||||||
|
2 -0.0000010 0.0000000
|
||||||
|
3 0.0000006 0.0000000
|
||||||
|
4 0.0000010 0.0000000
|
||||||
|
5 -0.0019230 0.0000000
|
||||||
|
6 -0.5896138 0.0000000
|
||||||
|
7 0.0000000 0.0000000
|
||||||
|
8 0.5917712 0.0000000
|
||||||
|
9 0.0000001 0.0000000
|
||||||
|
1 1 1 8 0.00000
|
||||||
|
1 -0.0000006 0.0000000
|
||||||
|
2 -0.0000002 0.0000000
|
||||||
|
3 0.0000002 0.0000000
|
||||||
|
4 -0.0000002 0.0000000
|
||||||
|
5 -0.0000000 0.0000000
|
||||||
|
6 0.0000001 0.0000000
|
||||||
|
7 -0.0384668 0.0000000
|
||||||
|
8 -0.0000001 0.0000000
|
||||||
|
9 0.8256005 0.0000000
|
||||||
|
1 1 1 9 0.00000
|
||||||
|
1 0.0000013 0.0000000
|
||||||
|
2 -0.0000007 0.0000000
|
||||||
|
3 0.0000009 0.0000000
|
||||||
|
4 0.0000001 0.0000000
|
||||||
|
5 -0.0000001 0.0000000
|
||||||
|
6 0.0000000 0.0000000
|
||||||
|
7 -0.6450752 0.0000000
|
||||||
|
8 0.0000000 0.0000000
|
||||||
|
9 -0.0484466 0.0000000
|
||||||
|
1 1 2 1 2.00000
|
||||||
|
1 0.0000000 0.0000000
|
||||||
|
2 0.6894316 0.0000000
|
||||||
|
3 0.6894316 0.0000000
|
||||||
|
4 0.0000003 0.0000000
|
||||||
|
5 -0.0000009 0.0000000
|
||||||
|
6 -0.0000008 0.0000000
|
||||||
|
7 -0.0000003 0.0000000
|
||||||
|
8 0.0000010 0.0000000
|
||||||
|
9 0.0000001 0.0000000
|
||||||
|
1 1 2 2 2.00000
|
||||||
|
1 0.0000000 0.0000000
|
||||||
|
2 0.0000002 0.0000000
|
||||||
|
3 0.0000002 0.0000000
|
||||||
|
4 -0.9184595 0.0000000
|
||||||
|
5 0.0000008 0.0000000
|
||||||
|
6 0.0000001 0.0000000
|
||||||
|
7 -0.0000000 0.0000000
|
||||||
|
8 -0.0000008 0.0000000
|
||||||
|
9 0.0000000 0.0000000
|
||||||
|
1 1 2 3 2.00000
|
||||||
|
1 -0.0000000 0.0000000
|
||||||
|
2 0.5870812 0.0000000
|
||||||
|
3 -0.5870812 0.0000000
|
||||||
|
4 -0.0000000 0.0000000
|
||||||
|
5 0.0000000 0.0000000
|
||||||
|
6 0.0000006 0.0000000
|
||||||
|
7 0.0000002 0.0000000
|
||||||
|
8 -0.0000000 0.0000000
|
||||||
|
9 -0.0000005 0.0000000
|
||||||
|
1 1 2 4 2.00000
|
||||||
|
1 0.0652648 0.0000000
|
||||||
|
2 -0.0000003 0.0000000
|
||||||
|
3 0.0000005 0.0000000
|
||||||
|
4 0.0000015 0.0000000
|
||||||
|
5 0.0000000 0.0000000
|
||||||
|
6 -0.2135086 0.0000000
|
||||||
|
7 -0.0808953 0.0000000
|
||||||
|
8 0.0000000 0.0000000
|
||||||
|
9 0.1401148 0.0000000
|
||||||
|
1 1 2 5 2.00000
|
||||||
|
1 0.0000012 0.0000000
|
||||||
|
2 -0.0000015 0.0000000
|
||||||
|
3 -0.0000016 0.0000000
|
||||||
|
4 0.0000004 0.0000000
|
||||||
|
5 -0.5060075 0.0000000
|
||||||
|
6 0.0000005 0.0000000
|
||||||
|
7 0.0000002 0.0000000
|
||||||
|
8 0.5060075 0.0000000
|
||||||
|
9 -0.0000002 0.0000000
|
||||||
|
1 1 2 6 0.66667
|
||||||
|
1 -0.0000000 0.0000000
|
||||||
|
2 0.0431911 0.0000000
|
||||||
|
3 0.0431911 0.0000000
|
||||||
|
4 -0.0000000 0.0000000
|
||||||
|
5 0.0000000 0.0000000
|
||||||
|
6 -0.0000000 0.0000000
|
||||||
|
7 -0.0000000 0.0000000
|
||||||
|
8 -0.0000000 0.0000000
|
||||||
|
9 0.0000000 0.0000000
|
||||||
|
1 1 2 7 0.00000
|
||||||
|
1 -0.0242085 0.0000000
|
||||||
|
2 0.0000003 0.0000000
|
||||||
|
3 0.0000001 0.0000000
|
||||||
|
4 -0.0000002 0.0000000
|
||||||
|
5 -0.0000000 0.0000000
|
||||||
|
6 0.1925365 0.0000000
|
||||||
|
7 -0.1427571 0.0000000
|
||||||
|
8 -0.0000000 0.0000000
|
||||||
|
9 0.2472626 0.0000000
|
||||||
|
1 1 2 8 0.00000
|
||||||
|
1 0.0000019 0.0000000
|
||||||
|
2 -0.0000001 0.0000000
|
||||||
|
3 0.0000000 0.0000000
|
||||||
|
4 0.0000000 0.0000000
|
||||||
|
5 0.0000000 0.0000000
|
||||||
|
6 0.0000033 0.0000000
|
||||||
|
7 -0.0619411 0.0000000
|
||||||
|
8 0.0000000 0.0000000
|
||||||
|
9 -0.0357636 0.0000000
|
||||||
|
1 1 2 9 0.00000
|
||||||
|
1 0.0000000 0.0000000
|
||||||
|
2 0.0000001 0.0000000
|
||||||
|
3 0.0000001 0.0000000
|
||||||
|
4 0.0000000 0.0000000
|
||||||
|
5 -0.2827905 0.0000000
|
||||||
|
6 0.0000001 0.0000000
|
||||||
|
7 0.0000000 0.0000000
|
||||||
|
8 -0.2827905 0.0000000
|
||||||
|
9 -0.0000001 0.0000000
|
||||||
|
1 1 3 1 2.00000
|
||||||
|
1 -0.0000000 0.0000000
|
||||||
|
2 -0.0607441 0.0000000
|
||||||
|
3 -0.0633386 0.0000000
|
||||||
|
4 -0.0619857 0.0000000
|
||||||
|
5 -0.0000001 0.0000000
|
||||||
|
6 0.0000001 0.0000000
|
||||||
|
7 0.0000006 0.0000000
|
||||||
|
8 0.0000000 0.0000000
|
||||||
|
9 -0.0000004 0.0000000
|
||||||
|
1 1 3 2 2.00000
|
||||||
|
1 -0.0000000 0.0000000
|
||||||
|
2 -0.2519223 0.0000000
|
||||||
|
3 0.3270304 0.0000000
|
||||||
|
4 -0.0742897 0.0000000
|
||||||
|
5 0.0000000 0.0000000
|
||||||
|
6 -0.0000000 0.0000000
|
||||||
|
7 -0.0000011 0.0000000
|
||||||
|
8 0.0000000 0.0000000
|
||||||
|
9 0.0000008 0.0000000
|
||||||
|
1 1 3 3 2.00000
|
||||||
|
1 0.0000000 0.0000000
|
||||||
|
2 0.1061079 0.0000000
|
||||||
|
3 0.1572919 0.0000000
|
||||||
|
4 -0.2623809 0.0000000
|
||||||
|
5 -0.0000000 0.0000000
|
||||||
|
6 0.0000000 0.0000000
|
||||||
|
7 0.0000003 0.0000000
|
||||||
|
8 0.0000000 0.0000000
|
||||||
|
9 -0.0000001 0.0000000
|
||||||
|
1 1 3 4 2.00000
|
||||||
|
1 -0.0000000 0.0000000
|
||||||
|
2 0.0000000 0.0000000
|
||||||
|
3 -0.0000000 0.0000000
|
||||||
|
4 -0.0000001 0.0000000
|
||||||
|
5 -0.0000000 0.0000000
|
||||||
|
6 0.0000000 0.0000000
|
||||||
|
7 0.0000645 0.0000000
|
||||||
|
8 -0.0000000 0.0000000
|
||||||
|
9 -0.5631694 0.0000000
|
||||||
|
1 1 3 5 2.00000
|
||||||
|
1 0.0000000 0.0000000
|
||||||
|
2 -0.0000005 0.0000000
|
||||||
|
3 0.0000006 0.0000000
|
||||||
|
4 0.0000001 0.0000000
|
||||||
|
5 -0.0000000 0.0000000
|
||||||
|
6 0.0000000 0.0000000
|
||||||
|
7 0.7211366 0.0000000
|
||||||
|
8 0.0000000 0.0000000
|
||||||
|
9 0.0000478 0.0000000
|
||||||
|
1 1 3 6 0.00000
|
||||||
|
1 -0.0000010 0.0000000
|
||||||
|
2 0.0000001 0.0000000
|
||||||
|
3 -0.0000001 0.0000000
|
||||||
|
4 0.0000003 0.0000000
|
||||||
|
5 -0.4425794 0.0000000
|
||||||
|
6 -0.5088829 0.0000000
|
||||||
|
7 -0.0000000 0.0000000
|
||||||
|
8 -0.5129848 0.0000000
|
||||||
|
9 0.0000000 0.0000000
|
||||||
|
1 1 3 7 0.00000
|
||||||
|
1 0.0000000 0.0000000
|
||||||
|
2 0.0000001 0.0000000
|
||||||
|
3 -0.0000001 0.0000000
|
||||||
|
4 -0.0000000 0.0000000
|
||||||
|
5 -0.6791375 0.0000000
|
||||||
|
6 0.2412815 0.0000000
|
||||||
|
7 -0.0000002 0.0000000
|
||||||
|
8 0.3450642 0.0000000
|
||||||
|
9 -0.0000001 0.0000000
|
||||||
|
1 1 3 8 0.00000
|
||||||
|
1 -0.0000000 0.0000000
|
||||||
|
2 0.0000001 0.0000000
|
||||||
|
3 -0.0000000 0.0000000
|
||||||
|
4 0.0000002 0.0000000
|
||||||
|
5 -0.0362770 0.0000000
|
||||||
|
6 0.4965687 0.0000000
|
||||||
|
7 -0.0000001 0.0000000
|
||||||
|
8 -0.4630865 0.0000000
|
||||||
|
9 0.0000001 0.0000000
|
||||||
|
1 1 3 9 0.00000
|
||||||
|
1 0.0000002 0.0000000
|
||||||
|
2 0.0137783 0.0000000
|
||||||
|
3 -0.0194955 0.0000000
|
||||||
|
4 -0.0003781 0.0000000
|
||||||
|
5 -0.0000000 0.0000000
|
||||||
|
6 0.0000000 0.0000000
|
||||||
|
7 -0.0000001 0.0000000
|
||||||
|
8 0.0000000 0.0000000
|
||||||
|
9 0.0000000 0.0000000
|
||||||
|
|
||||||
BIN
python/converters/vasp/test/plocar_io/PLOCAR.trunc
Normal file
BIN
python/converters/vasp/test/plocar_io/PLOCAR.trunc
Normal file
Binary file not shown.
56
python/converters/vasp/test/plocar_io/mytest.py
Normal file
56
python/converters/vasp/test/plocar_io/mytest.py
Normal file
@ -0,0 +1,56 @@
|
|||||||
|
r"""
|
||||||
|
Module defining a custom TestCase with extra functionality.
|
||||||
|
"""
|
||||||
|
|
||||||
|
import unittest
|
||||||
|
import numpy as np
|
||||||
|
import difflib
|
||||||
|
|
||||||
|
class MyTestCase(unittest.TestCase):
|
||||||
|
"""
|
||||||
|
Custom TestCase class supporting additional equality checks:
|
||||||
|
- numpy array equality
|
||||||
|
- file equality
|
||||||
|
"""
|
||||||
|
def __init__(self, *args, **kwargs):
|
||||||
|
"""
|
||||||
|
Initializes a custom equality function for comparing numpy arrays.
|
||||||
|
"""
|
||||||
|
super(MyTestCase, self).__init__(*args, **kwargs)
|
||||||
|
self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal)
|
||||||
|
|
||||||
|
def is_arrays_equal(self, arr1, arr2, msg=None):
|
||||||
|
"""
|
||||||
|
Raises self.failureException is arrays arr1 and arr2
|
||||||
|
are not equal.
|
||||||
|
"""
|
||||||
|
if not np.allclose(arr1, arr2):
|
||||||
|
raise self.failureException(msg)
|
||||||
|
|
||||||
|
def assertFileEqual(self, file1, file2):
|
||||||
|
"""
|
||||||
|
Compares two files using difflib.
|
||||||
|
Empty lines are ignored.
|
||||||
|
Files are assumed to be relatively small, otherwise
|
||||||
|
the data is truncated.
|
||||||
|
"""
|
||||||
|
MAX_SIZE = 100000
|
||||||
|
with open(file1, 'r') as f1:
|
||||||
|
str1 = f1.read(MAX_SIZE)
|
||||||
|
with open(file2, 'r') as f2:
|
||||||
|
str2 = f2.read(MAX_SIZE)
|
||||||
|
#
|
||||||
|
# Make a diff
|
||||||
|
#
|
||||||
|
# Remove empty lines
|
||||||
|
lstr1 = filter(lambda s: s.strip() != '', str1.splitlines(True))
|
||||||
|
lstr2 = filter(lambda s: s.strip() != '', str2.splitlines(True))
|
||||||
|
# diff
|
||||||
|
delta = difflib.unified_diff(lstr1, lstr2)
|
||||||
|
# combine delta's to a string
|
||||||
|
diff = ''.join(delta)
|
||||||
|
# if 'diff' is non-empty, files are different
|
||||||
|
if diff:
|
||||||
|
return self.fail("Files '%s' and '%s' differ"%(file1, file2))
|
||||||
|
|
||||||
|
|
||||||
1
python/converters/vasp/test/plocar_io/runtest.sh
Executable file
1
python/converters/vasp/test/plocar_io/runtest.sh
Executable file
@ -0,0 +1 @@
|
|||||||
|
PYTHONPATH=../../python:../../c:$PYTHONPATH python $1
|
||||||
93
python/converters/vasp/test/plocar_io/test_fileio.py
Normal file
93
python/converters/vasp/test/plocar_io/test_fileio.py
Normal file
@ -0,0 +1,93 @@
|
|||||||
|
r"""
|
||||||
|
Tests of 'read_plocar()' from module 'plocar_io.c_plocar_io'
|
||||||
|
"""
|
||||||
|
import mytest
|
||||||
|
import numpy as np
|
||||||
|
from plocar_io.c_plocar_io import read_plocar
|
||||||
|
|
||||||
|
################################################################################
|
||||||
|
#
|
||||||
|
# TestFileIO
|
||||||
|
#
|
||||||
|
################################################################################
|
||||||
|
class TestFileIO(mytest.MyTestCase):
|
||||||
|
"""
|
||||||
|
Function:
|
||||||
|
|
||||||
|
def read_plocar(filename)
|
||||||
|
|
||||||
|
Scenarios:
|
||||||
|
|
||||||
|
- **if** file PLOCAR does not exist **raise** IOError
|
||||||
|
- **if** PLOCAR is truncated **raise** IOError
|
||||||
|
- **if** the precision flag is not 4 or 8 **raise** ValueError
|
||||||
|
- **if** PLOCAR with prec=8 is read **compare** the output
|
||||||
|
- **if** PLOCAR with prec=4 is read **compare** the output
|
||||||
|
"""
|
||||||
|
# Scenario 1
|
||||||
|
def test_no_plocar(self):
|
||||||
|
err_mess = "Error opening xPLOCAR"
|
||||||
|
with self.assertRaisesRegexp(IOError, err_mess):
|
||||||
|
read_plocar('xPLOCAR')
|
||||||
|
|
||||||
|
# Scenario 2
|
||||||
|
def test_end_of_file(self):
|
||||||
|
err_mess = "End-of-file reading"
|
||||||
|
with self.assertRaisesRegexp(IOError, err_mess):
|
||||||
|
read_plocar('PLOCAR.trunc')
|
||||||
|
|
||||||
|
# Scenario 3
|
||||||
|
def test_wrong_prec(self):
|
||||||
|
err_mess = "only 'prec = 4, 8' are supported"
|
||||||
|
with self.assertRaisesRegexp(ValueError, err_mess):
|
||||||
|
read_plocar('PLOCAR.noprec')
|
||||||
|
|
||||||
|
# Scenario 4
|
||||||
|
def test_plocar_prec8(self):
|
||||||
|
pars, plo, ferw = read_plocar('PLOCAR.prec8')
|
||||||
|
nion, ns, nk, nb, nlm = plo.shape
|
||||||
|
|
||||||
|
test_file = 'PLOCAR.prec8.out.test'
|
||||||
|
with open(test_file, 'wt') as f:
|
||||||
|
f.write(" nlm =%5i\n"%(nlm))
|
||||||
|
ion = 1
|
||||||
|
isp = 1
|
||||||
|
for ik in xrange(nk):
|
||||||
|
for ib in xrange(nb):
|
||||||
|
f.write("%5i%5i%5i%5i%10.5f\n"%(ion, isp, ik+1, ib+1, ferw[0, 0, ik, ib]))
|
||||||
|
for ilm in xrange(nlm):
|
||||||
|
p = plo[0, 0, ik, ib, ilm]
|
||||||
|
f.write("%5i%15.7f%15.7f\n"%(ilm+1, p.real, p.imag))
|
||||||
|
|
||||||
|
expected_file = 'PLOCAR.prec8.out'
|
||||||
|
self.assertFileEqual(test_file, expected_file)
|
||||||
|
|
||||||
|
# Scenario 5
|
||||||
|
def test_plocar_example(self):
|
||||||
|
pars, plo, ferw = read_plocar('PLOCAR.example')
|
||||||
|
nion, ns, nk, nb, nlm = plo.shape
|
||||||
|
|
||||||
|
self.assertEqual(pars['nion'], nion)
|
||||||
|
self.assertEqual(pars['ns'], ns)
|
||||||
|
self.assertEqual(pars['nk'], nk)
|
||||||
|
self.assertEqual(pars['nb'], nb)
|
||||||
|
|
||||||
|
test_file = 'PLOCAR.example.out.test'
|
||||||
|
with open(test_file, 'wt') as f:
|
||||||
|
f.write("pars: %s\n"%(pars))
|
||||||
|
for ion in xrange(nion):
|
||||||
|
for isp in xrange(ns):
|
||||||
|
for ik in xrange(nk):
|
||||||
|
for ib in xrange(nb):
|
||||||
|
f.write("%5i%5i%5i%5i %s\n"%(ion+1, isp+1, ik+1, ib+1,
|
||||||
|
ferw[ion, isp, ik, ib]))
|
||||||
|
for ilm in xrange(nlm):
|
||||||
|
p = plo[ion, isp, ik, ib, ilm]
|
||||||
|
f.write("%5i %s\n"%(ilm+1, p))
|
||||||
|
|
||||||
|
expected_file = 'PLOCAR.example.out'
|
||||||
|
self.assertFileEqual(test_file, expected_file)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
10
python/converters/vasp/test/plocar_io/test_plocar_io.py
Normal file
10
python/converters/vasp/test/plocar_io/test_plocar_io.py
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
r"""
|
||||||
|
Test suite for module `plocar_io`.
|
||||||
|
"""
|
||||||
|
import unittest
|
||||||
|
|
||||||
|
if __name__ == '__main__':
|
||||||
|
suite = unittest.TestLoader().discover('./')
|
||||||
|
unittest.TextTestRunner(verbosity=2, buffer=True).run(suite)
|
||||||
|
# unittest.TextTestRunner(verbosity=2, buffer=False).run(suite)
|
||||||
|
|
||||||
Loading…
Reference in New Issue
Block a user