# Title:
Suite of tests v1 for abinit and newsp
# that complements the tests in the Test_fast directory.
# It is designed to test the features introduced in the development
# of the version 1 of the ABINIT code.
# Before running RunTests.pl with this file, read README in this directory.
#
# Copyright (C) 2003-2006 ABINIT group (LSi)
# This file is distributed under the terms of the
# GNU General Public License, see ~abinit/COPYING
# or http://www.gnu.org/copyleft/gpl.txt .
# For the initials of contributors, see ~abinit/doc/developers/contributors .
#
# for all the following tests, use unix-style file paths
# they will be converted by function transpath if necessary
# file paths may contain a perl variable (e.g. $PSPS)
#
#   The following lines describe the tests to be run. The general syntax of 
# these lines is:	testID [command | program] parameters.
#
#   The first word is the test identification. All consecutive lines that begin
# with the same word will be executed in that order.
#   The second word specifies an ABINIT module or system command to be run. The
# following system commands are available: copy, erase
# The following keywords refer to ABINIT programs:
# 	abinis | seq	run the sequential version of abinis
#	newsp		run newsp
#
#   parameters for copy and erase are file or directory names
#   parameters for the programs are either file paths derived from the
# subroutines 'doseqtest', 'newsptest', ... in the old Run.pl scripts, or
# options to tailor the flow of results analysis and other operations before
# or after the tests;
# format for file paths is: fnI=path
# format for pseudo-potential file paths is: pspI=path
# format for the GEO file is: GEO=path
# format for options is: opt=option
# option can be either a standard option of the fldiff script (-easy , -medium),
# options to tailor the analysis of the results after test completion:
#	-nofld	don't run fldiff
#	-DOS	appply fdiff/ldiff to the o_DOS file
#	+xml	also apply diff/fldiff to the CML.xml file
# or the following options to modify the flow of operations during the test:
#	-keepfn4
# default options to call fldiff are: -ignore -ignoreP 
#
#   Default file names for the test with Id NNN (1 to 3 characters string):
# 1) abinis/seq
# fn1 = ../tNNN.in
# fn2 = tNNN.out
# fn3 =	tNNNi
# fn4 = tNNNo
# fn5 = tNNN
# fn6-fn9, psp1-psp4 = none
# 2) newsp
# fn1-fn2 = none
# fn3 = tNNNo_WFK
01 seq	psp1=13al.pspgth
02 seq	psp1=13al.pspgth
03 seq	psp1=13al.pspgth
04 seq	psp1=13al.pspgth
05 seq	psp1=13al.pspgth
06 newsp fn1=t04o_WFK fn2=../Input/t07.in fn3=t06o_WFK
# The analysis of case 07 is different
07 seq	fn3=t06o psp1=13al.pspgth opt=-DOS
08 seq	psp1=8o.pspnc
09 seq	psp1=8o.pspnc
10 seq	psp1=02he.bare
11 seq	psp1=02he.bare
12 seq	fn3=t11o psp1=02he.bare
13 seq	fn3=t11o psp1=02he.bare
14 seq	fn3=t11o psp1=02he.bare
15 seq	fn3=t11o psp1=02he.bare
16 seq	fn3=t11o psp1=02he.bare
17 seq	fn3=t11o psp1=02he.bare
18 seq	fn3=t11o psp1=02he.bare
19 seq	fn3=t11o psp1=02he.bare
20 seq	fn3=t11o psp1=02he.bare
21 seq	psp1=01h.bare
22 seq	fn3=t21o psp1=01h.bare
23 seq	fn3=t21o psp1=01h.bare
24 seq	fn3=t23o psp1=01h.bare
28 seq	psp1=02he.bare
29 seq	psp1=02he.bare
30 seq	psp1=02he.bare
31 seq	psp1=50sn.pspnc
32 seq	fn3=t31o psp1=50sn.psphgh
33 seq	psp1=6c.pspnc
34 seq	psp1=82pb.960808c_mod
35 seq	psp1=14si.phoney_mod
36 seq	psp1=8o.pspnc
37 seq	psp1=13al.981214.fhi
38 seq	psp1=70yb.pho
39 seq	psp1=01h.pspgth
# For Case 40, 41 and 42, also take into account the xml files
40 seq	psp1=6c.pspnc opt=+xml
41 seq	psp1=42mo.pspnc opt=+xml
42 seq	psp1=01h.pspgth psp2=8o.pspnc psp3=14si.pspnc opt=+xml
43 seq	psp1=01h.pspgth psp2=8o.pspnc psp3=14si.pspnc
44 seq	psp1=14si.pspnc
45 seq	psp1=14si.pspnc
46 seq	fn3=t45o psp1=14si.pspnc
# Case_47: change the default tolerance from 1.0d-10 to 1.0d-6
47 seq	fn3=t46o psp1=14si.pspnc opt=-easy
48 seq	psp1=14si.pspnc
49 seq	psp1=14si.pspnc
50 seq	psp1=14si.pspnc
51 seq	psp1=13al.pspgth
52 seq	fn3=t51o psp1=13al.pspgth
53 seq	psp1=14si.pspnc
54 seq	psp1=14si.pspnc
55 seq	psp1=42mo.pspnc
56 seq	fn3=t55o psp1=42mo.pspnc
57 seq	psp1=42mo.pspnc
58 seq	psp1=42mo.pspnc
59 seq	psp1=14si.pspgth
60 seq	psp1=1h.pspnc
61 seq	psp1=1h.pspnc
62 seq	psp1=13al.pspgth
# Note that test 63 is actually continuing test62 (same input and output
# wf files ... )
# the output wfs file should not be erased
63 seq	fn3=t62i fn4=t62o psp1=13al.pspgth opt=-keepfn4
64 seq	psp1=1h.pspnc
65 seq	psp1=1h.pspnc
66 seq	psp1=1h.pspnc
67 seq	psp1=7n.pspnc
68 seq	psp1=7n.pspnc
69 seq	psp1=12mg.pspnc
70 seq	psp1=12mg.pspnc
71 seq	psp1=42mo.pspnc
72 seq	fn3=t71o psp1=42mo.pspnc
73 seq	psp1=42mo.pspnc
74 seq	psp1=1h.pspnc
75 seq	psp1=1h.pspnc
76 seq	psp1=14si.pspnc
77 seq	psp1=14si.pspnc
78 seq	psp1=14si.pspnc
79 seq	psp1=1h.pspnc
80 seq	psp1=12mg.pspnc
81 seq	psp1=12mg.pspnc
82 seq	psp1=12mg.pspnc
83 seq	psp1=14si.pspnc
84 seq	psp1=14si.pspnc
85 seq	psp1=14si.pspnc psp2=1h.pspnc
86 seq	psp1=14si.pspnc psp2=1h.pspnc
87 seq	psp1=1h.pspnc
88 seq	psp1=1h.pspnc
89 seq	psp1=12mg.pspnc
90 seq	psp1=14si.pspgth
91 seq	psp1=14si.pspgth
92 seq	psp1=14si.pspgth
93 seq	psp1=14si.pspgth
94 seq	psp1=14si.pspgth
95 seq	psp1=14si.pspgth
96 seq	psp1=13al.pspgth psp2=8o.pspnc
# Case_97: make sure there is no file abinit.exit
97 erase abinit.exit
# copy exit file and run test
97 copy ../Input/t97.exit abinit.exit
97 seq	psp1=14si.pspnc opt=-nofld
# delete file abinit.exit
97 erase abinit.exit
# Case 98 and 99: no use of fldiff for these tests
98 seq	psp1=14si.pspnc opt=-nofld
99 seq	fn3=t98o psp1=14si.pspnc opt=-nofld
make report
100 seq psp1=02he.bare
101 seq psp1=02he.bare
102 seq psp1=02he.bare
103 seq psp1=02he.bare
104 seq psp1=02he.bare