kim-api  2.3.0+v2.3.0.GNU.GNU.
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
NEWS
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1 #
2 # KIM-API: An API for interatomic models
3 # Copyright (c) 2013--2022, Regents of the University of Minnesota.
4 # All rights reserved.
5 #
6 # Contributors:
7 # Ryan S. Elliott
8 # Ellad B. Tadmor
9 #
10 # SPDX-License-Identifier: LGPL-2.1-or-later
11 #
12 # This library is free software; you can redistribute it and/or
13 # modify it under the terms of the GNU Lesser General Public
14 # License as published by the Free Software Foundation; either
15 # version 2.1 of the License, or (at your option) any later version.
16 #
17 # This library is distributed in the hope that it will be useful,
18 # but WITHOUT ANY WARRANTY; without even the implied warranty of
19 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 # Lesser General Public License for more details.
21 #
22 # You should have received a copy of the GNU Lesser General Public License
23 # along with this library; if not, write to the Free Software Foundation,
24 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
25 #
26 
27 #
28 # Release: This file is part of the kim-api-2.3.0 package.
29 #
30 
31 
32 === kim-api-2.3.0 =============== 17Mar2022 ====================================
33 
34 * Re-license from CDDL to LGPL-2.1-or-later
35 
36 * Fixed bug in c bindings for KIM_Collections_GetDirectoryName()
37 
38 * Transition from Travis CI to github actions
39 
40 * Add partial_particle_energy computation to utility_forces_numer_deriv
41 
42 * Fixes/Improvements to CMake build system
43 
44 
45 === kim-api-2.2.1 =============== 13Dec2020 ====================================
46 
47 * replace usage of localtime() with more secure localtime_r()
48 
49 * Enable Github code scanning
50 
51 * Refactor CI to move codecov support to centos docker CI and speedup macOS CI
52 
53 * Fix build support for coverage
54 
55 * Improvements and fixes in collections management
56 
57 * Use CMake CACHE variables so kim items can override package settings
58 
59 * Added discussion of standalone portable model CMakeLists.txt files to docs
60 
61 * Eliminate a compiler warning
62 
63 * Updates to support new version of fprettyify
64 
65 * Refactor libkim-api.pc file for more standard support for relocatable
66  behavior
67 
68 * Update travis-ci badge to use .com url
69 
70 * Implement more reliable method for bash scripts to find ORIGIN
71 
72 * Fix bugs in handling of -DKIM_API_SYSTEM_*_DIR=":/dir/..." build options; Add
73  CI testing for usage of these cases.
74 
75 * Correct release date for 2.2.0 in this file (Dec -> Nov)
76 
77 
78 === kim-api-2.2.0 =============== 18Nov2020 ====================================
79 
80 * The kim-api now supports Windows. Significant additions have been made to
81  the code and CMakeLists.txt files to support building kim-api and items on
82  Windows via Cygwin and MinGW; Build on Windows requires C++17.
83  (Thanks to Alex Stukowski)
84 
85 * kim-api is now "relocatable" after install. When installed to a non-standard
86  PREFIX (with the CMAKE_INSTALL_PREFIX CMake option) the entire install tree
87  may be moved, after install, to a new location in the file system and
88  everything should still work. This uses the RPATH, ${ORIGIN}, and similar
89  mechanisms and is functioning on Linux, macOS, and Windows. (This is tested
90  in the CI.)
91 
92 * Added 'portable-model' utility which prints out an edn dictionary containing
93  information about the features and properties of a portable model. This
94  includes the list of supported compute arguments and callbacks, the
95  parameters that the model makes available at runtime, etc. The utility can
96  be found in the LIBEXEC install directory.
97 
98 * Added Push/PopDefaultPrintFunction to KIM::Log interface to support Simulator
99  specific logging behavior such as the need for MPI communication to the head
100  node for I/O operations
101 
102 * Portable Model parameter files are now guaranteed to all be found in a single
103  subdirectory. This provides uniform handling of parameter files for both
104  Portable Models and Simulator Models. New GetParameterFileDirectoryName()
105  and GetParameterFileBasename() routines have been added and
106  GetParameterFileName() has been deprecated in the KIM::ModelDriverCreate
107  interface. A new GetParameterFileBaseName() routine has been added and
108  GetParameterFileName() has been deprecated in the KIM::SimulatorModel
109  interface.
110 
111 * Update documentation to point to new https://matsci.org discourse OpenKIM
112  forum
113 
114 * Switch to minimum version 3.10 for CMake
115 
116 * Complete refactor of CMake build details to improve exported target support.
117  This required an update to how kim-api items define their CMakeLists.txt
118  files. This version remains backward compatible with item CMakeLists.txt
119  files from older versions, but support for these is deprecated and will be
120  removed in v3.
121 
122 * Added human readable CMake configuration summary log (also a detailed
123  version) which is printed at the end of the cmake configuration step
124 
125 * Added new documentation page describing CMakeLists.txt files for the various
126  kim-api item types
127 
128 * Added native CMake implementation of xxd processing which allows the package
129  to be build on systems without the xxd executable
130 
131 * The collections-management utility will now use curl if wget is not available
132  on the system
133 
134 * Added a user-agent string to wget/curl commands so downloads and queries may
135  be identified as coming from the collections-management utility
136 
137 * Improve debugging of collections-management behavior with new CM_VERBOSITY
138  environment variable and added better error messages
139 
140 * Full refactoring of travis-ci, docker, and testing implementation
141 
142 * Added support for openSUSE, ubuntu, centos, and debian to testing via docker
143 
144 * Added ubuntu_cmake310 to explicitly test build with CMake version 3.10
145 
146 * Added MinGW travis-ci testing (Thanks to Alex Stukowski)
147 
148 * Added unique build identifier to default name for config and user collection
149  files
150 
151 * Refactor and improve handling of deprecated identifiers in configuration file
152 
153 * Check for and ignore empty kim standard metadata files
154 
155 * Adopted the `fprettify` Fortran code formatter and reformat all Fortran code
156  to conform to the kim-api settings (now in .fprettify.rc). Added scripts to
157  support git-commit hook
158 
159 * Refactor #includes to satisfy include-what-you-use linter
160 
161 * Refactor initialization of pointers as best practice
162 
163 * Fix a bug in C language binding for SimulatorModel Interface
164 
165 * Fix a bug associated with the edn-cpp use of exceptions
166 
167 * Fix issues identified by Coverity Scan
168 
169 * Various fixes and improvements
170 
171 * Various documentation updates
172 
173 
174 === kim-api-2.1.3 =============== 16Aug2019 ====================================
175 
176 * Adjust kim_collections_module to work around gfortran <= 4.8 bug.
177 
178 * Fix minor bug in collections-management.
179 
180 * Improve backward compatibility support for ~/.kim-api/config file format.
181 
182 * Fix to Fortran/C mapping of KIM_LENGTH_UNIT_BOHR.
183 
184 * Fixes to Fortran documentation and cross-references.
185 
186 * Added information/links to the top level README.md
187 
188 
189 === kim-api-2.1.2 =============== 29Jul2019 ====================================
190 
191 * Fixup Fortran kim_collections_module interfaces to be consistent with c/c++.
192 
193 * Fixup collections-management for portabability to dash.
194 
195 * Improve item-wrapper.cpp.in for more standard compliant MD, MO, SM behavior.
196 
197 * Improve zsh completion install behavior.
198 
199 * Fixup Fortran c_long communication and overflow behavior.
200 
201 * Add missing testing of interface in examples/simulators/collections-example.
202 
203 * Improve example/simulators to remove warnings.
204 
205 * Fix bug in KIM::SimulatorModel::Create().
206 
207 
208 === kim-api-2.1.1 =============== 24Jul2019 ====================================
209 
210 * Refactor 'kim-api-collections-management list' code for performance.
211 
212 * Update collections-management to use 'make -j2' for improved performance.
213 
214 * Improve kim-api-collections-management handling of passwords for use with
215  sudo. Specifically, support reading of passwords with whitespace and other
216  special characters.
217 
218 * Add zsh support to activate/deactivate scripts & zsh completions.
219 
220 * Fix c_long overflow (for i386 systems) bug in Fortran kim_collections_module.
221 
222 * Rework 'kim-api-collections-management install xxx OpenKIM' behavior. Now
223  installs the latest official release archive found at
224  https://s3.openkim.org/archives/collection/. This also greatly reduces the
225  total build and install time.
226 
227 * Redefine/refactor KIM::Collections behavior for finding item names.
228  Previously, a shared library file was found, opened, and checked for
229  validity. To significantly improve performance, now simply the existence of
230  the shared library file is used to identify available item names.
231 
232 * Redefine/refactor collections-management and collections-info to remove
233  '--with-version' option.
234 
235 * Fixup and improve Fortran example codes.
236 
237 * Added reopology.org graphic of available binaries to README.md.
238 
239 
240 === kim-api-2.1.0 =============== 16Jul2019 ====================================
241 
242 * Added new KIM::SimulatorModel interface providing programatic support to
243  simulators for packaging of parameter files, input commands, and metadata
244  necessary to run a simulator's native potentials.
245 
246 * Added new KIM::Collections interface (and the supporting extensible
247  enumerations KIM::Collection and KIM::CollectionItemTypes) providing
248  programatic access to the KIM API Collections and its configuration settings.
249  (This included a refactor and removal of old_KIM_API_DIRS.*.)
250 
251 * Convert from old 'models' to 'portable-models' nomenclature for KIM API
252  collections, including environment variables, configuration file, etc. (For
253  backward compatibility, the old configuration file format is still accepted.)
254 
255 * Added support for Metadata files to (internal) KIM::SharedLibrary and
256  programatic access to these files from the new KIM::Collections interface.
257 
258 * Automatically add standard openkim.org metadata files (kimspec.edn,
259  kimprovenance.edn, and kimcite-*.bib) to an item's shared library if they
260  exist.
261 
262 * Significant documentation updates to describe the new interfaces as well as
263  changing to the the Portable Model (PM) and Simulator Model (SM) terminology.
264 
265 * Added explicit documentation of Fortran interfaces for routines called by the
266  KIM API (ModelCreate, ModelDestroy, GetNeighborList, etc.).
267 
268 * Added mention of "Toy Models" to documentation.
269 
270 * Added data-type error checking for Portable Model parameter get/set routines;
271  Thanks to Daniel Schopf.
272 
273 * Bug fixes and improvements to kim-api-collections-management script
274 
275 * Added support for Include-What-You-Use (IWYU).
276 
277 * Added (internal) copy of edn-cpp parser for use with SMs.
278 
279 * Updated existing examples as necessary and added SM example.
280 
281 * Added new "unit-test" examples of simulators using the Collections and SM
282  interfaces.
283 
284 * Improvement to pkgconfig support; Thanks to Christoph Junghans.
285 
286 * Added new tests to CI, based on INSTALL file.
287 
288 * Updates create-package script and added run-cmds-from-install script.
289 
290 * Added .clang-format-hook-ignore file and mechanism (specifically for edn-cpp).
291 
292 * Updates to better support binary installation on various systems.
293 
294 * Added CDDL headers to files that did not have them.
295 
296 
297 === kim-api-2.0.2 =============== 28Mar2019 ====================================
298 
299 * Transition from 'kim-api-v2' naming to 'kim-api' for better alignment with
300  open source conventions
301 
302 * Added a simulator model example
303 
304 * Refactored support for simulator models: separated from models in collections.
305  Updated collections-management utility appropriately
306 
307 * Updated calls to scanf() for better security
308 
309 * Refactored old_KIM_API_DIRS.cpp to remove calls to 'exit()'
310 
311 * Added build options to set system collection directories
312 
313 * Added support for colon-separated list of directories for user and system
314  collections
315 
316 * Added '--version' flag to utilities
317 
318 * Update bash completion to work with old and new bash
319 
320 * Improve robustness of creat-package script
321 
322 * Updated badges to point to 'devel' branch & create-package to change to
323  'master' branch for release commit
324 
325 * Added coverity & codecov badges to README.md
326 
327 * Added vX.Y.Z-git tags to git repo and updated create-package script
328 
329 * Added NEWS file to Doxygen documentation & updated doxygen settings
330 
331 * Improved version build metadata string using "git describe"
332 
333 * Updated link flags for codecov
334 
335 
336 === kim-api-v2-2.0.1 ============ 27Feb2019 ====================================
337 
338 * Fix bug in KIM::SemVer::ParseSemVer()
339 
340 * Various minor fixes to address issues identified by Coverity Scan
341 
342 * Fix version string in libkim-api-v2.pc to conform to RPM schema
343 
344 * Added advanced CMake options for compilers used to build items after install
345 
346 * Added item install prefix CMake variables to cache; helps with packaging
347 
348 * Remove dead code in top level CMakeLists.txt
349 
350 
351 === kim-api-v2-2.0.0 ============ 06Feb2019 ====================================
352 
353 * Update main documentation.
354 
355 * Added function level documentation with cross-references and input/output
356  argument descriptions.
357 
358 * Added Known() member function to extensible enumerations.
359 
360 * Extensible enumeration default constructors now create uninitialized objects.
361 
362 * Rename C++ *.String() routines to *.ToString.
363 
364 * Added 'recursive' to all Fortran routines (for better thread safety).
365 
366 * Added support files for readthedocs.
367 
368 * Additions and fixes for collections-management utility.
369 
370 * Travis CI configuration updates.
371 
372 * Avoid some compiler warnings from clang.
373 
374 * Various CMake fixes/adjustments.
375 
376 * Various bug fixes in api code.
377 
378 
379 === kim-api-v2-2.0.0-beta.3 ===== 07Dec2018 ====================================
380 
381 * Updated and added examples to work with and demonstrate api changes/additions
382 
383 * Implemented new KIM::Model::IsRoutinePresent interface to facilitate
384  backward compatibility
385 
386 * Updated SpeciesName entries for recently renamed periodic table elements
387 
388 * Added WriteParameterizedModel Routine and assoc. code
389 
390 * Added Extension Routine to allow for non-standard extensions
391 
392 * Added Push/Pop Default Verbosity to KIM::Log
393 
394 * Changed Release default LogVerbosity to INFORMATION
395 
396 * Added ctest test for items to check that shared libraries can be opened
397 
398 * Improvements to Collections-Management behavior
399 
400 * Removed unnecessary header files
401 
402 * Updated travis.ci configuration
403 
404 * Refactored some backend implementation to improve maintainability, including
405  significant new KIM_SharedLibrarySchema interface
406 
407 * Improvements to CMake build system
408 
409 * Updated create-package script
410 
411 * Updated documentation
412 
413 
414 === kim-api-v2.0.0-beta.2 ======= 28Oct2018 ====================================
415 
416 * CMake build and test replaces custom Makefiles; added travis, gitlab CI
417  A big thank you to Richard Berger and Christoph Junghans for their major
418  contribution in getting the KIM API package converted to CMake.
419 
420 * Using standard pkg-config setup instead of custom kim-api-v2-build-config
421 
422 * Major restructuring of the Fortran bindings.
423 
424 * Make ModelRefresh and ModelComputeArgumentsDestroy functions optional
425 
426 * Add Model routine and callback prototypes in KIM_Functions header
427 
428 * Add a required unique name field for parameters.
429 
430 * Refactoring of neighbor list hints. The half-list hint had a fatal flaw
431  which required its removal.
432 
433 * Significant refactoring of the logging macros in C and C++. Complete removal
434  of all preprocessing for Fortran.
435 
436 * Redesign of release and packaging script and process.
437 
438 * Added a couple of new models that illustrate various features of the api.
439 
440 * Removed v1 to v2 porting guide.
441 
442 * "Summary of Differences Between kim-api-v1 and kim-api-v2" docs page now
443  contains tables with a complete listing of all kim-api identifiers in all
444  languages and their mappings between one-another.
445 
446 * Complete update of documentation. Rework and correct definition of
447  partialVirial and partialParticleVirial.
448 
449 * Added emacs cc-mode settings
450 
451 * Added clang-format settings, scripts, and git-hooks for C/C++
452 
453 * Complete review of C++, C, and Fortran bindings for consistency
454 
455 * Many other small and not-so-small changes.
456 
457 
458 === kim-api-v2.0.0-beta.1 ======= 07Jul2018 ====================================
459 
460 * Fix memory leak and uninitialized variables id'ed by coverity scan.
461 
462 * Update docs and porting guide for neighbor list hints changes.
463 
464 * Implement neighbor list hints (paddingNeighbor & halfList); update examples.
465 
466 * Add SetArgumentPointer(xxx * const ptr) to C++ bindings for consistency.
467 
468 * Add C++ LennardJones_Ar stand-alone model example.
469 
470 * Fix compatibility checking code in example simulators.
471 
472 * Update LennardJones612 example to use 1/2 list short-circuit mechanism.
473 
474 * Fix collections-info to set log verbosity to debug.
475 
476 * Use NULL consistently to initialize pointers in implemenation code.
477 
478 
479 === kim-api-v1.9.7 ============== 07Jul2018 ====================================
480 
481 * Check for errors from mkdir() in KIM_API_DIRS.cpp (id'ed by coverity scan).
482 
483 * Fix support for required-compute of forces in utility-forces-numer-deriv.
484 
485 * Fix identifiers in bash-completions.
486 
487 * Added --log option to CM 'list' command.
488 
489 * Use fixed seed for random number generator in utility-forces-numer-deriv.
490 
491 
492 === kim-api-v2.0.0-beta.0 ======= 26Jun2018 ====================================
493 
494 * Added a 'Guide for porting content from KIM API v1 to v2' to documentation
495 
496 * Documentation updates and improvements
497 
498 * Implemented extensive error checking and logging within the API
499 
500 * Separated Model object into ComputeArguments and Model
501 
502 * Many refinements and corrections to the new API
503 
504 
505 === kim-api-v1.9.6 ============== 26Jun2018 ====================================
506 
507 * Updated INSTALL file
508 
509 * Added 'install OpenKIM_with_history' and 'install --force' options to the
510  collections-management utility
511 
512 * Collections-management utility now cleanly handles an unaccessible openkim.org
513 
514 * Fixed bugs and made improvements to build system
515 
516 
517 === kim-api-v1.9.5 ============== 12May2018 ====================================
518 
519 * Update build system to support parallel builds (make -j).
520 
521 * Fixed bug in collections-management for "install OpenKIM" option.
522 
523 * Update INSTALL file
524 
525 
526 === kim-api-v1.9.4 ============== 09Apr2018 ====================================
527 
528 * Added '--interactive' option to collections-management utility.
529 
530 * Added Travis-CI support through GitHub.
531 
532 * Fixed bugs in collections-management utility.
533 
534 * Fixed bugs in build system.
535 
536 
537 === kim-api-v1.9.3 ============== 10Feb2018 ====================================
538 
539 * Major additions to options supported by the kim-api-v1-collections-management
540  utility. Added options include:
541 
542  - list --with-version
543  - install CWD
544  - install environment
545  - reinstall
546  - remove-all
547 
548  Additionally, items can now be installed from a source directory on the local
549  file system. Also, multiple items can be listed on a single command line.
550 
551 * Added a kim-api-v1-activate/deactivate utilities (available when installed to
552  non-standard locations). These add/remove to PATH and setup the bash
553  completions.
554 
555 * Added bash completions for user utilities
556 
557 * Added support for the sysconfdir variable to the build system
558 
559 * Updated utilities to more closely follow docopt.org specifications.
560 
561 * Model/Driver 'make install-*' now respect the DESTDIR environment variable.
562 
563 * Added support for Model/Driver install to the environment collection.
564 
565 * Add tracking of Parameterized Model parameter file file-names within the
566  generated model shared library.
567 
568 * Rename vc_* examples to utility_* to avoid confusion with new openkim.org
569  Verification Checks.
570 
571 * Various minor typo and bug fixes.
572 
573 
574 === kim-api-v2.0.0-alpha.0 ====== 18Jan2018 ====================================
575 
576 * Complete rewrite of the kim-api package. Released as "alpha" to solicit
577  feedback from the user community. Changes (possibly incompatible) will be
578  made based on user experience.
579 
580 * Major changes are summarized below.
581 
582 * NBCs have been eliminated.
583 
584 * KIM descriptor files have been eliminated.
585 
586 * A new memory management scheme has been adopted.
587 
588 * The api is now much more consistent within each language (C++, C, Fortran)
589  binding.
590 
591 * Improved logging facilities and error messages.
592 
593 * Added Doxygen generated documentation. (See the docs for more details on
594  this version of the kim-api and on the differences between v1 and v2.)
595 
596 
597 === kim-api-v1.9.2 ============== 08Oct2017 ====================================
598 
599 * Update scripts to use xz compressed tarballs (txz) instead of gz (tgz). This
600  is for compatibility with the recent removal of tgz support on openkim.org.
601 
602 
603 === kim-api-v1.9.1 ============== 27Sep2017 ====================================
604 
605 * Adjustment to build config flags to make cross-language compiling a bit more
606  flexible
607 
608 * Fix subtle Fortran implementation bug associated with non-short-circuit
609  conditional fortran behavior
610 
611 * Remove 'make install-set-default-to-v1' target and update INSTALL instructions
612  No longer have kim-api-build-config, etc. Now they explicitly include the
613  major version number. For example, kim-api-v1-build-config
614 
615 * Make some shell code more portable
616 
617 * Fixed some other installation details
618 
619 * Fixed missing semi-colon in makefile
620 
621 
622 === kim-api-v1.9.0 ============== 09Sep2017 ====================================
623 
624 * Added collections-management user utility to manage build and install
625  of OpenKIM Models and Model Drivers
626 
627 * Added support for "Simulator Models"
628 
629 * Dramatically simplify build system by removing supported scenarios.
630  + Removed static-link build option
631  + Removed "in-place" build scenario
632  + Added support and use of the libexec directory to distinguish between
633  user executable utilities and program executable utilities
634 
635 * Incorporate fix to configure script contributed by Christoph Junghans
636 
637 * Fix minor bugs in KIM_API_DIRS
638 
639 
640 === kim-api-v1.8.2 ============== 17Apr2017 ====================================
641 
642 * Fixed issues reaised by Tobias Brink (this==NULL; and `find` portability)
643 
644 
645 === kim-api-v1.8.1 ============== 28Mar2017 ====================================
646 
647 * Added additional deprecations in prep. for kim-api-v2.0.0
648 
649 * Fixed other minor bugs in create_package script and build-config.cpp
650 
651 * Fixed bug in Makefile.ParameterizedModel
652 
653 * Fixed formatting error in Makefiles created by build-config utility
654 
655 * Fixed bug in ex_model_Ar_P_MLJ_CLUSTER_C example model
656 
657 
658 === kim-api-v1.8.0 ============== 17Jan2017 ====================================
659 
660 * Deprecated significatant features and methods in prep. for kim-api-v2.0.0
661 
662 * Updated `build-config' utility with more flexible options
663 
664 * Removed `KIM_LINK = dynamic-link' option of build system
665 
666 * Modified/Fixed/Improved the configuration and build system
667 
668 * Added `collections-info' utility for querying environment variables,
669  user configuration files, and lists of models and model drivers in the
670  collections.
671 
672 
673 === kim-api-v1.7.3 ============== 02Jun2016 ====================================
674 
675 * Added a `configure' script for setting up Makefile.KIM_Config
676 
677 * Added support for environment-variable-collection
678 
679 * Added support for user_config_file_dir_name setting
680 
681 * Documentation update/improvements
682 
683 * Minor improvements to error messages
684 
685 * Added `make add-OpenKIM' feature
686 
687 * Added `make help' feature
688 
689 * Added release dates to NEWS file
690 
691 * Bug fixs
692 
693 
694 === kim-api-v1.7.2 ============== 25Jun2015 ====================================
695 
696 * Updated copyright years in files
697 
698 * Rewrite of INSTALL file to provide a significantly improved description and
699  instructions for build and installation of the KIM API
700 
701 * Fix error checking bug in ex_test_Ar_multiple_models Test
702 
703 * Improve the build and install process to better follow standard conventions
704  for library soname values.
705 
706 * Increased the maximum number of species supported by the example Tests to 200
707 
708 * Fixed bug in example Tests related to maximum number of supported species
709 
710 * Updated 'make clean' so that it removes all old library files in the source
711  directories
712 
713 * Fixed default make target for Parameterized Models
714 
715 * Fixed a bug in the installation process associated with the use of DESTDIR
716 
717 * Fixed a regular expression error in the build system
718 
719 * Fixed memory leak in internal KIM API code
720 
721 * Added sanity check to make sure that the 'xxd' utility is available
722 
723 * vc_forces_numer_deriv now outputs configuration energy
724 
725 * Documentation updates
726 
727 
728 === kim-api-v1.7.1 ============== 02Dec2014 ====================================
729 
730 * Bug fix for build of parameterized Models
731 
732 * Minor documentation update
733 
734 
735 === kim-api-v1.7.0 ============== 21Nov2014 ====================================
736 
737 * Use 'xxd' utility for encapsulation of KIM descriptor files and param. files
738 
739 * Added LINKSOPATH variable to build system for advanced system install options
740 
741 * Added KIM_API_get_kim_str_len() routine
742 
743 * Fix inconsistencies in ex_test_Ar_multiple_models
744 
745 * remove build system dependency on 'ed' program
746 
747 * Update 'make add-*' mechanism to use permanent url's for openkim.org items
748 
749 * Fix bugs and minor improvements to build system
750 
751 * Minor improvements to error messages
752 
753 * Updates to documentation
754 
755 
756 === kim-api-v1.6.3 ============== 18Aug2014 ====================================
757 
758 * Fixed install to recognize := and = in Makefiles
759 
760 * Removed use of non-standard strtok_r()
761 
762 * Fixes to ex_model_Cu_PF_Johnson & model_El_PF_Template.c
763 
764 * Fixes build system
765 
766 
767 === kim-api-v1.6.2 ============== 11Aug2014 ====================================
768 
769 * Correct KIM_API_Versions in template ".kim" files
770 
771 * Update make clean target for Model Drivers and Models
772 
773 * All template ".kim" files now generated from "legos" in git repo
774 
775 
776 === kim-api-v1.6.1 ============== 08Aug2014 ====================================
777 
778 * Updates to Model Driver and Model template files (in docs/templates/)
779 
780 * Changed the internal mechanism for handling parameter files to remove a
781  security hole associated with the use of tmpnam().
782 
783 * Revise kim.log entries to be more informative and clear
784 
785 * Bug fixes in build system, examples, and build system
786 
787 * Other small documentation and code improvements
788 
789 
790 === kim-api-v1.6.0 ============== 28Jul2014 ====================================
791 
792 * Documentation updates.
793 
794 * Model Driver Template and training model examples are now generated from a
795  single consistent "lego" file. Training examples are not included in
796  official release tarballs.
797 
798 * Add SemVer version routines to the KIM API. ".kim" files now require a
799  KIM_API_Version line to indicate the Model/Simulator compatibility.
800 
801 * Change terminology from "Particle Types" to "Particle Species" for clarity
802  and uniformity with the rest of the OpenKIM project. (See
803  KIM_API_get_model_species(), and similar routines.)
804 
805 * Changed KIM API routines that output strings. This avoids output of arrays
806  of strings, which are unnatural in C/C++ and allows for more natural handling
807  of string arguments in Fortran. (See: KIM_API_get_NBC_method(),
808  KIM_API_get_params(), and similar routines.)
809 
810 * Simulators and OpenKIM Tests now should use the "kim-api-build-config"
811  utility in order to obtain appropriate compiler and linker flags for building
812  against the KIM API.
813 
814 * Changed CCFLAGS to more standard CFLAGS Make variable.
815 
816 * Build system now provides ability to download Model Drivers and Models
817  directly from openkim.org.
818 
819 * Change package name from "openkim-api" to "kim-api".
820 
821 * Rename this file (CHANGELOG) to NEWS, to better follow convention.
822 
823 * A complete restructuring of the package directory layout has been performed
824  in order to conform to more standard practices and to better reflect the
825  intended behavior and use of the package components.
826 
827 * Model Drivers now specify the name of their ".kim" file template in their
828  Makefile. The conventional name for these files now ends in ".kim.tpl".
829 
830 * Model ".kim" file name is now specified in the Makefile and can be anything
831  the developer desires.
832 
833 * Remove deprecated KIM_API_init() routine.
834 
835 * Remove deprecated Fortran Cray pointer support.
836 
837 
838 === openkim-api-v1.5.0 ========== 16Jul2014 ====================================
839 
840 * Documentation updates, including an extensive discussion of the installation
841  process in INSTALL.
842 
843 * Update examples to use KIM_API_file_init() and name their ".kim" file
844  "descriptor.kim" in accordance with the new convention of the openkim.org
845  processing pipeline.
846 
847 * Deprecate KIM_API_init() and add KIM_API_file_init() to replace it as the
848  primary openkim.org Tests should initialize the KIM API and specify their KIM
849  descriptor files.
850 
851 * Portability fixes for the make system
852 
853 * Move away from naming various files based on the item (Model Driver, Model,
854  Test) name. Instead establish standard names for each item type.
855 
856 * Added Makefile.Version to provided the make system with version information
857  and set policy (based on SemVer 2.0.0) for how, when, and why to update the
858  version.
859 
860 * Significant updates to the make system. Primarily associated with
861  installation of the KIM API to a system-wide location, and its use once
862  installed there.
863 
864 
865 === openkim-api-v1.4.1 ========== 19May2014 ====================================
866 
867 
868 * Added additional compiler flags to support differences between GCC and INTEL
869 
870 * Fixed examples that used set_data when they should have used set_method.
871 
872 * Added LDLIBS flag in split functionality of LDFLAGS variable more
873  appropriately. This is more inline with standard Makefile practice.
874 
875 * Now 32Bit and 64Bit settings add -m32 and -m64 compiler flags automatically
876 
877 * Added KIM_MAKE_VERBOSITY setting to Make system
878 
879 * Updates to README, INSTALL, and Templates
880 
881 * Make system improvements and fixes
882 
883 * Added checks for known buggy compilers
884 
885 * Updated and corrected documentation
886 
887 
888 === openkim-api-v1.4.0 ========== 26Feb2014 ====================================
889 
890 
891 * Improvements to robustness and efficiency of MAKE_SYSTEM
892 
893 * Updated copyright years in files
894 
895 * Updated documentation to reflect new Fortran 2003 bindings
896 
897 * Converted DOCS/TEMPLATES/ to Fortran 2003 bindings
898 
899 * Made significant improvement to neighbor list handling in example Tests
900 
901 * Made some minor improvements to example Models and Model Drivers
902 
903 * Converted example Models, Model Drivers, and Tests to Fortran 2003 bindings
904 
905 * DEPRECATED all Cray pointer bindings and associated code
906 
907 * Added Fortran 2003 bindings
908 
909 
910 === openkim-api-v1.3.1 ========== 20Jan2014 ====================================
911 
912 
913 * Fixes to make system to avoid undefined `directoryPATH()' symbol with INTEL
914  compilers and CYGWIN systems
915 
916 * Added notes to INSTALL for gun 4.4 and CYGWIN systems
917 
918 * Fixes to make system to work with gnu make 3.81 (avoid segmentation faults)
919 
920 
921 === openkim-api-v1.3.0 ========== 10Dec2013 ====================================
922 
923 
924 * change KIM_KEY_STRING_LENGTH to 128 (despite git log that says 257)
925 
926 * Split .kim files and parameter files into chunks to stay under C++ supported
927  string literal length.
928 
929 * Fix for dynamic-link compile option
930 
931 * Some minor code fixes/updates and documentation updates
932 
933 * Updates to `make install'
934 
935 * Fix bug in FCC example Tests
936 
937 * Fix/Update Templates
938 
939 * Fix a bug in Makefile.Test
940 
941 * Added KIM_API_get_rank and KIM_API_get_rank_by_index functions
942 
943 
944 === openkim-api-v1.2.3 ========== 15Nov2013 ====================================
945 
946 
947 * Fixed bugs in the KIM_API_string_init() function (discovered by Daniel Schopf)
948 
949 * Fixed a memory leak in the api (patch provided by Tobias Brink)
950 
951 * Moved `include "KIM_API_DIRS.h"' from KIM_API.h to KIM_API.cpp. This ensures
952  that this header file does not need to be installed by the `make install'
953  command.
954 
955 * Changes to Makefiles to improve portability (of `make uninstall')
956 
957 * Some minor changes to api code to remove compiler warnings from some compilers
958 
959 
960 === openkim-api-v1.2.2 ========== 17Sep2013 ====================================
961 
962 
963 * Improved speed of make system when many Models/Tests (and Drivers) exist
964 
965 * Improved an aspect of the api's error checking/reporting
966 
967 
968 === openkim-api-v1.2.1 ========== 21Jul2013 ====================================
969 
970 
971 * Reverted to gnu make v3.81 from v3.82 to better represent actual needs.
972 
973 
974 === openkim-api-v1.2.0 ========== 12Jul2013 ====================================
975 
976 
977 * Documentation updates.
978 
979 * Various bug fixes.
980 
981 * Added support for searching ${HOME}/.kim/ and ./ for Models and Model Drivers
982  when the package is installed via the `make install' command.
983 
984 * Added install and uninstall targets to the Make system.
985 
986 * Now the build system (in dynamic-load and dynamic-link modes) hides all
987  symbols in the Model Driver and Model libraries except for the model_init()
988  function and the Model's kim descriptor string. This means that there is no
989  need to worry about symbol clashes between Models, Model Drivers, or Tests.
990 
991 * Implemented dynamic-load, dynamic-link, and static-link build options.
992 
993 * Make system now provides only summary information on the build process. This
994  makes the progress easier to understand. To see the actual build commands
995  use `make -n'.
996 
997 * Removed `integer*8' and changed `real' and `real*8' to `float' and `double'.
998 
999 * Now use -g, -Wall, and -pedantic by default for all compilations.
1000 
1001 * Changed model_init() function conventions to simplify the scheme. This also
1002  resulted in the removal of the Model or Test name from the descriptor files.
1003 
1004 * Added the openkim-api-descriptor-file-match utility.
1005 
1006 * Completely rewrote and streamlined the openkim-api Make system
1007 
1008 * Changed directory names from trailing `s' to trailing `S'.
1009 
1010 * Updated example Tests and Models to use the new get/set method routines.
1011 
1012 * Added `const' to api string parameters to avoid warnings in Models and Tests
1013 
1014 * Added get/set method routines to properly transfer pointers to functions
1015  or methods via the api.
1016 
1017 * Added support to examples for NEIGH_RVEC_H.
1018 
1019 * Added the NEIGH_RVEC_H NBC method.
1020 
1021 * Added ex_free_cluster_CLUSTER_memory F90 Test which manages its own memory.
1022 
1023 * Added ex_model_Cu_PF_Johnson C pair-functional model and template.
1024 
1025 * Updates and bug fixes in example Models.
1026 
1027 * Bug fixes for vc_forces_numer_deriv and added vc_config_ener_forces and
1028  vc_forces_delta to the distribution.
1029 
1030 
1031 === openkim-api-v1.1.1 ========== 19Aug2012 ====================================
1032 
1033 
1034 * Added run_forces_numer_deriv_for_all_models script that will run and
1035  summarize the results of vc_forces_numer_deriv for all available Models.
1036 
1037 * Added vc_forces_numer_deriv "verification check" that can be used with any
1038  Model to check the consistency of its computed forces with a numerical
1039  derivative based on the Model's energy.
1040 
1041 * Fixed a bug in the MI_OPBC_* support for ex_model_Ne_P_fastLJ
1042 
1043 * Fixed a bug in the make system that occurred when using static linking that
1044  would cause some Models to be incorrectly identified as "unknown"
1045 
1046 * ex_test_*_free_cluster and ex_test_*_free_cluster_stiff now support CLUSTER
1047  NBC (which means they work with ALL NBC methods)
1048 
1049 * Documentation updates
1050 
1051 * Updated 32/64 bit switching in Fortran code for easier maintenance
1052 
1053 * Moved library compile flags to end of command line to make sure all libraries
1054  are correctly associated with the appropriate .so files
1055 
1056 * Cleaned up ex_model_driver_P_* and ex_model_Ne_P_fastLJ to simplify memory
1057  management and PARAM_* handling
1058 
1059 
1060 === openkim-api-v1.1.0 ========== 12Jul2012 ====================================
1061 
1062 
1063 * Documentation updates
1064 
1065 * Introduced the use of THIS_FILE_NAME in Fortran examples instead of __FILE__.
1066  This allows for easily setting the value of THIS_FILE_NAME to something
1067  appropriate (short) when the default preprocessor value of __FILE__ is longer
1068  that 132 characters (the max line length for Fortran)
1069 
1070 * Changed KIM standard time unit from `fs' to `ps' to be consistent with LAMMPS
1071  `metal' unit system
1072 
1073 * Changed KIM_COMPUTE and KIM_NOT_COMPUTE to KIM_COMPUTE_TRUE and
1074  KIM_COMPUTE_FALSE, respectively
1075 
1076 * Removed KIM_API_MAX_NEIGHBORS; the api no longer puts any restriction on the
1077  number of neighbors for an atom
1078 
1079 * Updated api and examples to always `return' with an error code instead of
1080  `exit' or `stop'. This allows the Test to handle errors and is a better
1081  convention for error handling
1082 
1083 * Added KIM_STATUS_MODEL_UNSUPPORTED_CONFIGURATION for cases where a
1084  configuration is identified at run time as unsupported
1085 
1086 * Removed requirement for a trailing `/' in environment variables (such as
1087  $KIM_DIR)
1088 
1089 * Added make warning if `make' is invoked from a Model directory when static
1090  linking is being used.
1091 
1092 * Added `make examples-force' target
1093 
1094 * `make examples' only copies files; it no longer also compiles everything
1095 
1096 * Changed all call-back interfaces (model_init, model_reinit, model_compute,
1097  model_destroy) to be consistent: integer functions (in Fortran speak). Also
1098  updated examples and templates to conform to this new interface.
1099 
1100 * Added get_model_partcl_typs() and get_test_partcl_type() service routines
1101  Removed get_partcl_types() routine.
1102 
1103 * Added ability of a Model/Model Driver to set its particle type codes at
1104  runtime
1105 
1106 * Added support for .kimignore files in MODELS, MODEL_DRIVERS, and TESTS
1107  directories
1108 
1109 * Added `Temperature' to standard.kim for "temperature dependent" Models
1110 
1111 * New Model Driver interface supports reading from any number of files (not
1112  strings)
1113 
1114 * Support for 001-999 particle types in Model Drivers
1115 
1116 * Use $(strip ) function to avoid difficult trailing space problem in make files
1117 
1118 * Rearranged and simplify compiler settings files
1119  (KIM_API/*_compiler_settings.mk)
1120 
1121 * Changed CPPLIBFLAG to LINKLIBFLAG in Make files to better represent its use
1122 
1123 * Many improvements to Make-system portability
1124 
1125 * Carriage returns are now striped from kim and parameter files during Make
1126 
1127 * Improvements to the vc_forces_numer_deriv verification check
1128 
1129 * Bug fixes for KIM_API_init() matching
1130 
1131 * Significant clean-up/rearrangement of core api code
1132 
1133 
1134 === openkim-api-v1.0.1 ========== 25Feb2012 ====================================
1135 
1136 
1137 * Bug fix to ex_model_Ne_P_fastLJ
1138 
1139 * Bug fix to ex_model_Al_PF_ErcolessiAdams (and associated template file)
1140 
1141 * Documentation updates
1142 
1143 
1144 === openkim-api-v1.0.0 ========== 22Feb2012 ====================================
1145 
1146 
1147 * Moved all examples to EXAMPLES directory and added `make examples' target.
1148 
1149 * Renamed all example Model Drivers, Models, and Tests. Now have `ex_' prefix.
1150 
1151 * Renamed nearly all API functions to improve readability and comprehension.
1152 
1153 * Changed KIM_API_get_half_neigh and KIM_API_get_full_neigh to just
1154  KIM_API_get_neigh.
1155 
1156 * Total re-work of unit handling for the API.
1157 
1158 * Added KIM_API_model_info() function for Tests to use for discovering what a
1159  Model supports.
1160 
1161 * Added KIM_API_getm_* and KIM_API_setm_* routines to get/set multiple arguments
1162  in one function call.
1163 
1164 * Added KIM_API_sting_init() for use by Tests that generate their KIM descriptor
1165  file "on-the-fly".
1166 
1167 * Added process_dEdr and process_dE2dr2 approach for calculating general
1168  properties. Currently automatic support for `virial', `particleVirial', and
1169  `hessian' is available.
1170 
1171 * Added "unsymmetric half neighbor lists" (numberContributingParticles).
1172 
1173 * Added model/test buffers for use by Model and Test, respectively.
1174 
1175 * Improvements in dynamic linking setup.
1176 
1177 * Examples additions, improvements, and bug fixes.
1178 
1179 * Bug fixes.
1180 
1181 
1182 === openkim-api-v0.2.0 ========== 15Sep2011 ====================================
1183 
1184 
1185 * Updated documentation
1186 
1187 * Added KIM_API_report_error() service function and updated all examples
1188  and templates to use this function.
1189 
1190 * Added KIMstatus.h which contains definitions of KIM status codes.
1191 
1192 * Added KIM_API_status_msg() service routine to return a string describing a
1193  given status code.
1194 
1195 * Updated messages printed to kim.log file to be more informative.
1196 
1197 * Model KIM descriptor files are now incorporated into the Model's binary
1198  library file. This means that the file is no longer required at run time and
1199  that the Model must be recompiled after changes to the descriptor file.
1200 
1201 * Added Model Driver Templates
1202 
1203 * Added two Model Drivers and four Models based on the Model Drivers
1204 
1205 * Removed example model_Ar_P_MMorse in favor of the Morse Driver and its Models
1206 
1207 * Added support for Model Drivers
1208 
1209 * Bug fixes
1210 
1211 
1212 === openkim-api-v0.1.2 ========== 22Aug2011 ====================================
1213 
1214 
1215 * Fixed a number of bugs in the examples related to running on 64bit machines
1216 
1217 * Fixed a bug in kim_api_get_nbc_method_f() related to running on 64bit
1218  machines
1219 
1220 
1221 === openkim-api-v0.1.1 ========== 16Aug2011 ====================================
1222 
1223 
1224 * Fixed memory handling bug associated with the service functions
1225  KIM_API_get_listAtomTypes()
1226  KIM_API_get_listParams()
1227  KIM_API_get_listFreeParams()
1228  KIM_API_get_listFixedParams()
1229  KIM_API_get_NBC_method()
1230 
1231 * Fixed bug in test_**_free_cluster.F90
1232 
1233 * Renamed `README.git' to `README_GIT' to avoid confusion with the
1234  git convention that the extension `.git' refers to a bare repository
1235 
1236 
1237 === openkim-api-v0.1.0 ========== 08Aug2011 ====================================
1238 
1239 
1240 * Added TEMPLATE files to help users create their own KIM Models.
1241 
1242 * Added a number of example Models and Tests to help users understand how to
1243  implement their own openkim-api compliant codes.
1244 
1245 * Added support for ATOM/PARTICLE types
1246 
1247 * Added support for Models to publish their parameters
1248 
1249 * Added support for Models to define a `reinit' function for use when their
1250  parameters are changed by a Test.
1251 
1252 * Improved the Makefile system in general (although, more needs to be done)
1253 
1254 * Added support for neighbor list and boundary conditions (NBC)
1255 
1256 * Added support for dynamic linking
1257 
1258 * Updated documentation
1259 
1260 * Added documentation to the standard.kim file which now describes in detail
1261  the format and content of KIM descriptor files.
1262 
1263 * Added README files to every directory. These files provide a short
1264  (hopefully helpful) description of the contents of the directory)
1265 
1266 
1267 === openkim-api-v0.0.0 =========================================================
1268 
1269 
1270 The initial release of the openkim-api package. This was first made available
1271 to participants at the Inaugural Openkim Workshop held in San Diego, CA on
1272 Feb. 26-27, 2011.