lp:libpsml

Created by Alberto Garcia on 2016-01-19 and last modified on 2017-07-19

Main development branch, incorporating the latest usability and format changes.

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Owner:
Alberto Garcia
Project:
libPSML
Status:
Development

Recent revisions

108. By Alberto Garcia on 2017-07-19

Release of libpsml-1.1.4

* Update the release_notes
* Remove fossil file
* Update README

We follow the patch convention encoded in src/m_psml_core.f90, which
is also followed by the ps_GetLibPSMLVersion function, so the first
1.1 release is 1.1.4.

107. By Alberto Garcia on 2017-07-18

Update draft preprint and CHANGES file

106. By Alberto Garcia on 2017-07-18

Work around missing documentation for aliased types

Added a section in the developer notes to explain the origin
of ps_annotation_t and ps_radfunc_t.

Updated front matter in top-level libpsml.md

105. By Alberto Garcia on 2017-07-18

Add the missing documentation

Wrote an overview of the functionality, with links to FORD-generated
interfaces. Note that the interfaces in the code itself are lightly commented,
originally in a Doxygen interface rougly compatible with FORD. This will be
done progressively in future revisions of libpsml beyond the release.

104. By Alberto Garcia on 2017-07-17

Remove old example files. Use ESL namespace in normalizer

* Removed fossil files in 'examples'.

* Renamed 'examples/test_dump' to 'normalize'.
  In this file, use the namespace URI

  http://esl.cecam.org/PSML/ns/1.1

103. By Alberto Garcia on 2017-07-17

Support record-number attribute in <provenance>

* The parser will add the appropriate entry in the
data structures, and the dump routine will generate
<provenance> elements with the 'record-number' attribute.
Wrongly ordered elements in the file will trigger an error.

* Update schema and API documentation in paper.

102. By Alberto Garcia on 2017-07-17

Treatment of tails in interpolation

* Tail regions might exhibit ringing with the high-order extrapolator.
  Upon parsing, the location of the last "zero" point (scanning
  backwards from the end) is encoded in the radfunc_t structure, and
  used as the effective cutoff point. Only in cases where the first
  "non-zero" is very small and sits at an "elbow" in the data there
  will be a bit of ringing, but it will be confined to the last
  interval.

* The new behavior is configurable with a new routine

  ps_SetEvaluatorOptions

  which consolidates the setting of debugging, interpolator quality,
  and use of effective range. If procedure pointers are supported by
  the compiler the interpolator itself can be set by this routine.

* Added an option '-t' to examples/show_psml to turn off the
  end-of-range processing. In this case the full range in the PSML
  file data will be used for interpolation. This program also
  generates "raw" tabular data when in "plot" mode.

101. By Alberto Garcia on 2017-07-13

Add 'eref' attribute to slps. Provenance and char length fixes

* Added support for the 'eref' attribute in semilocal potentials.

* Provenance data for child elements was inserted in the wrong place
  in the pseudo-atom-spec hierarchy.

* Increased the length of the character variables in the ps_t type to
  avoid setting a non-zero status flag in xmlf90's 'get_value' for
  long attributes.

* examples/test_dump now inserts a new provenance element when dumping
  a ps_t object read from a PSML 1.0 file.

* If the pre-processor symbol PSML_NO_OLD_API is defined, only the new
  API routines will be compiled in.

* Updated examples/{show_psml,getz} to use only the new API, and
  inserted pre-processor instructions to avoid compiling
  examples/test_psml if the old API compatibility layer is not
  compiled in. Remove outdated programs v10tov11 and dumper.

* Updated the schema and the description paper.

100. By Alberto Garcia on 2017-07-07

Add optional energy_level attribute in the <pswf> element

99. By Alberto Garcia on 2017-07-04

New modular schema (1.1) and matching API

A new API follows closely the (modular) schema in doc/schema/psml.rnc, which
has been upgraded to PSML 1.1 after a few clarifications and name changes.
(The library will also support older PSML 1.0 files).

The documentation is still in progress, but an updated version of the PSML
paper draft (in doc/paper) contains a functional description of the new routines.

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