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28 Commits

Author SHA1 Message Date
Paolo Giannozzi 3967401530 [skip-CI] Fix unexpected side effect of a previous commit 2023-10-18 07:55:31 +02:00
Paolo Giannozzi 97273718be [skip-CI] xmltools was unable to read a multi-line character tag like: 
<tag>
some-variable-character
</tag>
and to read a vector of three real numbers as
<tag>1. 2. 3.</tag>
(as written by FoX and wxml.f90) in addition to the usual case
<tag>
 1. 2. 3.
</tag>
 2023-10-14 17:23:20 +02:00
Paolo Giannozzi 71e77e8b66 [skip-CI] Fix for issue #582 2023-04-19 20:38:40 +02:00
giannozz 95ca8b56d7 [skip-CI] Add test for upf PP 2023-04-12 15:28:34 +00:00
Paolo Giannozzi e5ae5b0907 Fix for issue #521 2022-07-12 08:32:16 +02:00
Ye Luo a392ef3159 Put xml and fox replacement in a separate target. 2022-07-10 12:32:11 -05:00
Paolo Giannozzi 230a6af81b Make xml file produced by wxml almost identical to the one produced by FoX 2022-01-22 14:48:35 +01:00
giannozz f74302085e fox replacement 2022-01-05 14:33:44 +00:00
Paolo Giannozzi 99098faf5e xml_openfile in xmltools renamed xml_open_file 
Prevents a potential name conflict with a routines with the same name in FoX
 2021-09-15 16:24:49 +02:00
Paolo Giannozzi d76276151c Cleanup of error codes in xmltools 
NOTICE: if a tag is not found, ierr=1 is returned (and no longer ierr=-1)
 2021-08-13 14:54:54 +02:00
Paolo Giannozzi 0eeb229724 Yet another PP reading problem 
In existing files, PP_GIPAW_CORE_ORBITALS may appear in two different formats.
Should solve issue #367
 2021-08-12 07:52:56 +02:00
Paolo Giannozzi 1e238ddd1e Small updates to the state of the art 2021-02-23 18:28:02 +01:00
Lorenzo Paulatto (naquite) f634167b74 Added readtag_zt to interface 2020-12-08 09:09:07 +01:00
Lorenzo Paulatto (naquite) 5b88387c53 Added complex tensor i/o required by d3q 2020-12-08 08:53:04 +01:00
Paolo Giannozzi a571b3e4d5 Allow some UPF sloppiness 
Make the behavior of new UPF reading code more tolerant:
- If an incorrect number is found in an attribute, do not crash: issue a
  warning and set the attribute value as if the attribute was not found
- Do not check actual index vs the "index" attribute for v2 UPF files:
  the previous code didn't do that, I think,  didn't crash if index missing
 2020-10-23 11:22:42 +00:00
Paolo Giannozzi a8941e63a4 Compiler-dependent xml write problem 
Writing a long vector with free format (*) may result in very long lines,
exceeding the current 1024 character limit for reading, set in xmltools.f90.
Out od the two possible workarounds: limit the number of data per write, or
use an explicit format, the latter was chosen. The formats used for write,
I18 for integers, es24.15 for reals, should guarantee no loss of precision.
Fixes issue #222
 2020-09-14 08:06:01 +00:00
Paolo Giannozzi 5c12d6c7ed Improved handling of an error case, improved printout of debug information 2020-08-25 18:00:20 +02:00
Paolo Giannozzi 01b6d7a807 Workaround to enable the possibility to open another xml file while one is 
already opened. I do not see any good reason for this but it seems to be the
simpler way to deal with the obscure I/O pattern of phonon and epw.
 2020-08-12 10:50:49 +02:00
Paolo Giannozzi 8a3e92febe Improvements to xml toolkit: 
- can read tags not in order, although only in some specific cases (luckily
  including those PP files that do have some tags not in the usual order)
- writes complex variables as two reals, not in fortran free format:
  it makes reading data from other languages (e.g., python) easy
 2020-07-06 12:51:40 +02:00
Paolo Giannozzi a72b129b2a Simplify the xml output of atomic projections produced by projwfc.x 2020-06-24 13:29:48 +00:00
Paolo Giannozzi c3215ed09b "Protect" strings from troublesome characters 2020-06-05 17:35:34 +02:00
Paolo Giannozzi 436a7b6ef7 Better treatment for attributes, less susceptible to run into trouble 
with attributes containing single quotes into double quotes, or vice versa
 2020-06-05 14:39:08 +00:00
Paolo Giannozzi 01eb8dc1c4 Miscellaneous small glitches in new pseudopotential I/O 2020-06-05 13:44:25 +00:00
Paolo Giannozzi e1a477ad6f Treatment of attributes simplified 2020-06-05 10:43:46 +02:00
Paolo Giannozzi b50ec06fcb Treatment of attributes simplified and made similar for read and write 2020-06-05 08:33:48 +02:00
Paolo Giannozzi b064c0ae9c First not completely wrong UPF reading without FoX 2020-06-03 22:40:27 +02:00
Paolo Giannozzi 1b2aef5834 Some more steps towards a correct reading of UPF files 2020-06-03 17:27:38 +02:00
Paolo Giannozzi af71552ec4 WIP: FoX replacement for pseudo-lib 2020-06-03 12:54:30 +02:00