Paolo Giannozzi
a0ea1ec5d2
Beginning of iotk removal from modules. Routines save_print_counter and
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read_print_counter, used only in CP, moved to printout_base.f90
2018-08-11 09:10:55 +02:00
Paolo Giannozzi
f759fd5a79
Old-style I/O deleted. Everything should work as in 6.2 and 6.3 with default
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options, but some codes that have not been updated, notably cppp.x and
bgw2pw.x, are broken for good; some exotic options may also be broken.
2018-08-07 19:43:21 +02:00
Paolo Giannozzi
6e654c87f2
More removal of obsolete references to iotk
2018-05-15 15:53:37 +02:00
giannozz
96dc62d97e
Just in case: "attr" is always set to something if present
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12092 c92efa57-630b-4861-b058-cf58834340f0
2016-02-03 10:04:32 +00:00
marsamos
249c40d425
multiple definition of lxmlinput_loc was causing neb to crash with input xml
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now solved
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11235 c92efa57-630b-4861-b058-cf58834340f0
2014-10-21 10:35:16 +00:00
giannozz
eb816192a8
Added error message
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10062 c92efa57-630b-4861-b058-cf58834340f0
2013-03-15 14:31:54 +00:00
giannozz
d02bed64c7
Trying to figure out how to clean up the considerable mess with units ...
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Input is easier: stdin is fixed to 5 and is used only to read from stdin;
if a file is opened, either xml or text, a different unit "qestdin" fixed
to 9 is used. The above applies ONLY to codes reading either the xml input
file or the namelists+cards; all other read from unit 5 anyway, open unit 5
if reading from file. Shouldn't have any nonlocal consequences hopefully
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9932 c92efa57-630b-4861-b058-cf58834340f0
2013-02-04 21:42:18 +00:00
giannozz
1d08c091f0
Oops...leftover prints; make.depend updated; variable lxmlinput is intent(out)
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since its input value is ignored (only its presence is checked)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9920 c92efa57-630b-4861-b058-cf58834340f0
2013-02-02 21:21:34 +00:00
giannozz
2d58494592
1) Routine "read_input_file" modified so that it accepts the input file name
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as an argument instead of reading it from command line. Input file name is
read instead from command line at startup by mp_startup.
2) Removed #ifdef __MPI before mp_startup (command line must be read in serial
execution as well)
3) Replaced calls to lower-level routines read_namelists, read_cards etc by a
call to read_input_file in NEB
4) Unused routines removed
Note that the above changes affect only pw.x, cp.x, neb.x; in all other cases,
mp_startup is not executed in serial case (will be fixed sooner or later) and
the command line is still read (by a different routine) at a later stage.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9919 c92efa57-630b-4861-b058-cf58834340f0
2013-02-02 21:12:16 +00:00
giannozz
2e7ac5706b
Misc I/O problems: some versions of gfortran still do not like iargc
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declared as external; a file is accepted as xml if it ends with .xml
or .XML. What is the usage of "attr" by the way?
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9865 c92efa57-630b-4861-b058-cf58834340f0
2013-01-25 13:25:30 +00:00
giannozz
f65a9a8684
More cleanup of redundant units etc. I have left in place the possibility
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to open the xml file with a different unit from stdin, but it doesn't seem
to have any usefulness
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9850 c92efa57-630b-4861-b058-cf58834340f0
2013-01-23 20:33:33 +00:00
giannozz
64c1522651
More surprises from read/write: command-line option -i[nput] was read in
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two different ways in two different routines ...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9838 c92efa57-630b-4861-b058-cf58834340f0
2013-01-22 20:04:25 +00:00
giannozz
6dc558d2d6
Subroutine test_input_file converted to function, makes a more careful check
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whether a file is xml or not; cleanup pf neb.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9761 c92efa57-630b-4861-b058-cf58834340f0
2013-01-08 21:14:37 +00:00
giannozz
359f01fc56
First attempt to write the input data for generation into the
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pseudopotential file - sems to work
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9138 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 22:10:45 +00:00
marsamos
1335c3b4a1
length of read and write lines in open_input_file extended to 512 char, suggestion of Wiriwan Purwanto
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8649 c92efa57-630b-4861-b058-cf58834340f0
2012-02-15 07:45:09 +00:00
giannozz
0a6fd59a4c
Cleanup of input file opening: removed calls to errore that would have hanged in parallel, temporary input file removed at the end
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8601 c92efa57-630b-4861-b058-cf58834340f0
2012-02-11 10:54:34 +00:00
dceresoli
b5ebe9d25f
1. fixed path of 'environment variables'
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2. pw.x didn't depend on modules
3. open the actual input_file, not 'input_tmp.in'
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8597 c92efa57-630b-4861-b058-cf58834340f0
2012-02-10 09:54:25 +00:00
giannozz
3be95060c3
Oops...the latest change didn't work at all
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8586 c92efa57-630b-4861-b058-cf58834340f0
2012-02-08 12:16:08 +00:00
giannozz
5efb9c7048
Input is copied into file input_tmp.in only if it is read from standard input;
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there is no real reason to copy if the input is already read from file via the
-in, -inp, -input options
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8582 c92efa57-630b-4861-b058-cf58834340f0
2012-02-06 14:38:01 +00:00
dalcorso
6f5af3560b
Bug fix: input lines longer than 80 characters were not treated correctly
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with some compilers.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8117 c92efa57-630b-4861-b058-cf58834340f0
2011-08-28 11:29:15 +00:00
sbinnie
75d47e2970
Bugfix for open_close_input_file.f90 .
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Variable input_file was not being initialized so in the case of pw.x being called with no additional arguemtns input being provided via stdin the uninitalized value of input_file was being written to output. The variable is now initalized as a null string and furthermore if stdin is used this is printed in the output.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7970 c92efa57-630b-4861-b058-cf58834340f0
2011-07-13 18:32:40 +00:00
giannozz
95bb96343c
Useless message turned into something more useful. Cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7963 c92efa57-630b-4861-b058-cf58834340f0
2011-07-11 09:29:24 +00:00
giannozz
4214ad31bf
Incorrect calls to errore again
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7938 c92efa57-630b-4861-b058-cf58834340f0
2011-07-05 13:55:46 +00:00
marsamos
f83cfca2a0
open_input_file modified to automatically detect xml. There is no nedd
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for arg -xmlinput now.
all routines calling find_free_unit or trimcheck have been
modified.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7926 c92efa57-630b-4861-b058-cf58834340f0
2011-07-04 15:27:16 +00:00
marsamos
123d45e8b8
added xml input + neb specific namelist (always inside input_parameters
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and read_namelist) in Modules.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7107 c92efa57-630b-4861-b058-cf58834340f0
2010-09-29 14:16:57 +00:00
marsamos
33695abf83
added to Modules a module interf and 2 subroutines for
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opening and closing the input file including get arg -xmlinput
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7103 c92efa57-630b-4861-b058-cf58834340f0
2010-09-28 14:27:15 +00:00