Re: [Spglib-users] test_get_symmetry_dataset & test_refine_cell failure

[fatemeh h. <fat...@gm...>]

I ran the test using:
Python test_spglib.py

So from "git log" I get:

commit 612b0475d5a745eeb9b238655e03e72d9c5710b7 (HEAD -> develop,
origin/develop, origin/HEAD)
Merge: a493d02 a7a2cce
Author: Atsushi Togo <atz...@gm...>
Date:   Sun Jul 19 20:57:48 2020 +0900

    Merge branch 'symopts-dataset' into develop

commit a7a2ccedcdb382c6634d276a27a04e6b69c7cc74
Author: Atsushi Togo <atz...@gm...>
Date:   Sun Jul 19 20:55:02 2020 +0900

    Updated symmetry_operations in spg_database.c

    Sets of symmetry operations in Hall numbers 212, 213, 214 started with
(E|t) of non-zero t. Now they start with (E|0). This was made by
subtracting t from all symmetry operations.

commit a493d0298cbc52ee388dd82861bb0a3d00972a4b
Merge: 6751d37 49b50f5
Author: Atsushi Togo <atz...@gm...>
Date:   Sat Jul 18 21:48:50 2020 +0900

    Merge branch 'develop' of github.com:spglib/spglib into develop

    Merge branch 'symopts-dataset' into develop


Fatemeh

On Thu, Jul 30, 2020 at 2:03 PM Atsushi Togo <atz...@gm...> wrote:

> The test runs for the python spglib. It's independent from spglib C-API.
> How did you run the test?
> If you git clone, can you tell me the following information?
>
> % git log
>
> to see the commit hash something below.
>
> commit eec99c1296f9799f7ab62d4e4520d05b04663d3a
> Merge: 38ee5b6 2e050b3
> Author: Atsushi Togo <atz...@gm...>
> Date:   Wed Apr 29 00:22:57 2020 +0900
>
>     Merge branch 'develop' into rc
>
> Togo
>
> On Thu, Jul 30, 2020 at 6:54 PM fatemeh haddadi
> <fat...@gm...> wrote:
> >
> > Sure.
> > I have ubuntu 18.04.
> > I used the procedure below:
> > https://spglib.github.io/spglib/install.html
> >
> > Downloaded it using git clone and compiled it using cmake.
> > In the last line I used:
> > make DESTDIR=. install
> >
> > Maybe that is the problem because I don't see any lib directory.
> >
> > Fatemeh
> >
> > On Thu, Jul 30, 2020 at 11:36 AM Atsushi Togo <atz...@gm...>
> wrote:
> >>
> >> I can't reproduce. Can you give more details?
> >> Such as your computer system, how you installed it, ...
> >>
> >> Togo
> >>
> >> On Thu, Jul 30, 2020 at 4:32 PM fatemeh haddadi
> >> <fat...@gm...> wrote:
> >> >
> >> > Hi,
> >> >
> >> > It's 1.15.1.
> >> >
> >> > Fatemeh
> >> >
> >> > On Thu, Jul 30, 2020 at 2:49 AM Atsushi Togo <atz...@gm...>
> wrote:
> >> >>
> >> >> Hi,
> >> >>
> >> >> Thanks for your report.
> >> >> Could you tell which version do you use?
> >> >>
> >> >> Togo
> >> >>
> >> >> On Thu, Jul 30, 2020 at 1:06 AM fatemeh haddadi
> >> >> <fat...@gm...> wrote:
> >> >> >
> >> >> > Dear all,
> >> >> >
> >> >> > I am new to python and spglib. I'm facing a problem and wonder if
> anyone can help.
> >> >> > I just installed spglib and tested test_spglib.py at python/test/.
> Here is the output:
> >> >> >
> >> >> > test_find_primitive (__main__.TestSpglib) ... ok
> >> >> > test_get_symmetry_dataset (__main__.TestSpglib) ... FAIL
> >> >> > test_refine_cell (__main__.TestSpglib) ... FAIL
> >> >> > test_standardize_cell_and_pointgroup (__main__.TestSpglib) ... ok
> >> >> > test_standardize_cell_from_primitive (__main__.TestSpglib) ... ok
> >> >> > test_standardize_cell_to_primitive (__main__.TestSpglib) ... ok
> >> >> >
> >> >> >
> ======================================================================
> >> >> > FAIL: test_get_symmetry_dataset (__main__.TestSpglib)
> >> >> >
> ----------------------------------------------------------------------
> >> >> > Traceback (most recent call last):
> >> >> >   File "test_spglib.py", line 105, in test_get_symmetry_dataset
> >> >> >     self.assertEqual(w, w_ref, msg=("%s" % fname))
> >> >> > AssertionError:
> /home/fhaddadi/spglib/python/test/data/distorted/POSCAR-11
> >> >> >
> >> >> >
> ======================================================================
> >> >> > FAIL: test_refine_cell (__main__.TestSpglib)
> >> >> >
> ----------------------------------------------------------------------
> >> >> > Traceback (most recent call last):
> >> >> >   File "test_spglib.py", line 184, in test_refine_cell
> >> >> >     self.assertEqual(dataset_1['number'], spgnum, msg=("%s" %
> fname))
> >> >> > AssertionError:
> /home/fhaddadi/spglib/python/test/data/distorted/POSCAR-11
> >> >> >
> >> >> >
> ----------------------------------------------------------------------
> >> >> > Ran 6 tests in 16.439s
> >> >> >
> >> >> > FAILED (failures=2)
> >> >> >
> >> >> > There are two failures as you see.
> >> >> > Can anyone tell me what the problem is?
> >> >> > Thank you in advance.
> >> >> >
> >> >> >
> >> >> >
> >> >> > Fatemeh Haddadi
> >> >> > Doctoral assistant
> >> >> > Theory and Simulation of Materials
> >> >> > École Polytechnique Fédérale de Lausanne
> >> >> >
> >> >> >
> >> >> > _______________________________________________
> >> >> > Spglib-users mailing list
> >> >> > Spg...@li...
> >> >> > https://lists.sourceforge.net/lists/listinfo/spglib-users
> >> >>
> >> >>
> >> >>
> >> >> --
> >> >> Atsushi Togo
> >>
> >>
> >>
> >> --
> >> Atsushi Togo
> >>
> >>
> >> _______________________________________________
> >> Spglib-users mailing list
> >> Spg...@li...
> >> https://lists.sourceforge.net/lists/listinfo/spglib-users
> >
> > _______________________________________________
> > Spglib-users mailing list
> > Spg...@li...
> > https://lists.sourceforge.net/lists/listinfo/spglib-users
>
>
>
> --
> Atsushi Togo
>
>
> _______________________________________________
> Spglib-users mailing list
> Spg...@li...
> https://lists.sourceforge.net/lists/listinfo/spglib-users
>