Commit Graph

15 Commits

Author SHA1 Message Date
fabrizio22 84ddc4e632 Ford-modules part 22 2021-03-17 13:17:20 +01:00
Paolo Giannozzi 884a6f8cd2 Cleanup of input redirection:
- reversed a recent change to "input_from_file" that has made temporary files
  "input_tmp.in" to appear after running many executables
- in epw_readin.f90 and phq_readin.f90, call to "input_from_file" replaced by
  "open_input_file"; added call to "close_input_file" to remove temporary file
- Various cleanup and streamlining
2020-08-09 14:57:32 +02:00
Paolo Giannozzi f759fd5a79 Old-style I/O deleted. Everything should work as in 6.2 and 6.3 with default
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 06f57f702e PWscf in "driver" mode with i-Pi wasn't working with k-points and wasn't
honoring options for interpolation - Thanks to Przemyslaw Juda


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@14037 c92efa57-630b-4861-b058-cf58834340f0
2017-12-10 17:46:21 +00:00
giannozz 143f145e9f Old xml input file, never really used, deleted. To be replaced by direct
read of the new, schema-based, xml file, currently read via a translator


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13954 c92efa57-630b-4861-b058-cf58834340f0
2017-10-25 15:04:18 +00:00
giannozz 9dadb615e9 Workaround for Intel 17 + Intel MPI: do not broadcast "attr" unless input
is read from xml file (which never happens and will soon disappear). The
broadcast hangs for messages of size iotk_attrlenx (65536)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13897 c92efa57-630b-4861-b058-cf58834340f0
2017-10-05 09:07:12 +00:00
giannozz 44e7c93042 References to mp_global replaced by references to specific modules for
each parallelization level - should be done elsewhere, mp_global is just
a compatibility layer


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10513 c92efa57-630b-4861-b058-cf58834340f0
2013-10-07 08:10:00 +00:00
giannozz d02bed64c7 Trying to figure out how to clean up the considerable mess with units ...
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 62583d7f5c 1) NEB (slightly) simplified: there is just one do loop over input files
2) Flags checking that read_cards has correctly read cards are reset by
   routine performing read, not by NEB: it is more logical and general


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9922 c92efa57-630b-4861-b058-cf58834340f0
2013-02-03 20:28:53 +00:00
giannozz 1d08c091f0 Oops...leftover prints; make.depend updated; variable lxmlinput is intent(out)
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
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 d20538674b After recent changes, variable should be initialized or else xml files
may be ignored


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9915 c92efa57-630b-4861-b058-cf58834340f0
2013-02-01 12:02:12 +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
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
giannozz 0a30d23113 Merged a small part of the input reading between PW and CP. Beware unexpected
side efects in parallel execution (ther shouldn't be an, though, since CP does
not work with images rigth now)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8076 c92efa57-630b-4861-b058-cf58834340f0
2011-08-11 14:59:43 +00:00