abinit/tests/seq
trunk d1c4956f70 Update copyright from 2024 to 2025 2025-02-17 11:50:32 +01:00
..
Input Set chneut 0 in tsv3_05.abi, for backwards compatibility 2023-07-12 17:45:10 +02:00
Refs Update copyright from 2024 to 2025 2025-02-17 11:50:32 +01:00
README init abinit 8.1.2 2016-07-02 07:56:36 +02:00
__init__.py Rename Psps_for_tests to Pspdir in all *.py and *.cmake files. 2024-11-20 18:10:32 +01:00

README

In this directory, one has gathered (perhaps temporarily)
the tests that could NOT be executed in parallel, or
should be executed in parallel independently of the present seq only runs.
They have been taken from different test directories 
at the time of the v5.9.0 merge.

Please, see the README file in the tests directory (above this one) to get help.


For the description of tests, see the corresponding original directories.

The reasons are :

1) Not parallelised capabilities of ABINIT
v2#81,82, v3#03,04,05 -> Berry phase calculation, with positive value of nberry
v4#90 -> CASINO output

2) Numerically incorrect cases, when MPI plugin is used
  (to be corrected as soon as possible)
v4#55 -> finite electric field 
v4#78,80 -> finite electric field phonon calculations, 
v5#101 ->TFvW preconditioner
v5#112,113 -> Berry phase in PAW


Added one more test, v6.15.0 (XG120521), calculation with red_efieldbar (finite electric field),
because the seq and paral runs differ. Actualy linked with v4#55 behaviour ...
v6#121
Actually, I do not understand how some other berryopt 4 calculation actually 
give essentially the same result (v5#23, v6#43, tutorespfn#ffield_6), or a difference
that is acceptable (v6#111).

Added five more tests (v6#122-126), v6.15.1 (XG120616), similar reason than for the test v6#121.

Added v7#70, v7.9.3 (XG1400901, similar reason than for the test v6#121.