kim-api 2.4.1+AppleClang.AppleClang.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
 
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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-2.4.1 package.
29#
30
31
32=== kim-api-2.4.1 =============== 15Apr2025 ====================================
33
34* Fix base64-encode to conform to cmake MAKE_C_IDENTIFIER behavior. This allows
35 encoded files to have naems that start with a numeric digit.
36
37
38=== kim-api-2.4.0 =============== 12Mar2025 ====================================
39
40* Updated readthedocs settings
41
42* Updated github actions settings
43
44* Improvements to the collections management utility to improve error handling
45 of web queries and to fix an issue with finding installed drivers in the CWD
46 collection
47
48* Refactor handlling of parameter files to use base64 encoding instead of the
49 hex format of xxd (xxd is no longer a dependency for the package). This
50 allows for more efficient handling of large parameter files
51
52
53=== kim-api-2.3.0 =============== 17Mar2022 ====================================
54
55
56* Re-license from CDDL to LGPL-2.1-or-later
57
58* Fixed bug in c bindings for KIM_Collections_GetDirectoryName()
59
60* Transition from Travis CI to github actions
61
62* Add partial_particle_energy computation to utility_forces_numer_deriv
63
64* Fixes/Improvements to CMake build system
65
66
67=== kim-api-2.2.1 =============== 13Dec2020 ====================================
68
69* replace usage of localtime() with more secure localtime_r()
70
71* Enable Github code scanning
72
73* Refactor CI to move codecov support to centos docker CI and speedup macOS CI
74
75* Fix build support for coverage
76
77* Improvements and fixes in collections management
78
79* Use CMake CACHE variables so kim items can override package settings
80
81* Added discussion of standalone portable model CMakeLists.txt files to docs
82
83* Eliminate a compiler warning
84
85* Updates to support new version of fprettyify
86
87* Refactor libkim-api.pc file for more standard support for relocatable
88 behavior
89
90* Update travis-ci badge to use .com url
91
92* Implement more reliable method for bash scripts to find ORIGIN
93
94* Fix bugs in handling of -DKIM_API_SYSTEM_*_DIR=":/dir/..." build options; Add
95 CI testing for usage of these cases.
96
97* Correct release date for 2.2.0 in this file (Dec -> Nov)
98
99
100=== kim-api-2.2.0 =============== 18Nov2020 ====================================
101
102* The kim-api now supports Windows. Significant additions have been made to
103 the code and CMakeLists.txt files to support building kim-api and items on
104 Windows via Cygwin and MinGW; Build on Windows requires C++17.
105 (Thanks to Alex Stukowski)
106
107* kim-api is now "relocatable" after install. When installed to a non-standard
108 PREFIX (with the CMAKE_INSTALL_PREFIX CMake option) the entire install tree
109 may be moved, after install, to a new location in the file system and
110 everything should still work. This uses the RPATH, ${ORIGIN}, and similar
111 mechanisms and is functioning on Linux, macOS, and Windows. (This is tested
112 in the CI.)
113
114* Added 'portable-model' utility which prints out an edn dictionary containing
115 information about the features and properties of a portable model. This
116 includes the list of supported compute arguments and callbacks, the
117 parameters that the model makes available at runtime, etc. The utility can
118 be found in the LIBEXEC install directory.
119
120* Added Push/PopDefaultPrintFunction to KIM::Log interface to support Simulator
121 specific logging behavior such as the need for MPI communication to the head
122 node for I/O operations
123
124* Portable Model parameter files are now guaranteed to all be found in a single
125 subdirectory. This provides uniform handling of parameter files for both
126 Portable Models and Simulator Models. New GetParameterFileDirectoryName()
127 and GetParameterFileBasename() routines have been added and
128 GetParameterFileName() has been deprecated in the KIM::ModelDriverCreate
129 interface. A new GetParameterFileBaseName() routine has been added and
130 GetParameterFileName() has been deprecated in the KIM::SimulatorModel
131 interface.
132
133* Update documentation to point to new https://matsci.org discourse OpenKIM
134 forum
135
136* Switch to minimum version 3.10 for CMake
137
138* Complete refactor of CMake build details to improve exported target support.
139 This required an update to how kim-api items define their CMakeLists.txt
140 files. This version remains backward compatible with item CMakeLists.txt
141 files from older versions, but support for these is deprecated and will be
142 removed in v3.
143
144* Added human readable CMake configuration summary log (also a detailed
145 version) which is printed at the end of the cmake configuration step
146
147* Added new documentation page describing CMakeLists.txt files for the various
148 kim-api item types
149
150* Added native CMake implementation of xxd processing which allows the package
151 to be build on systems without the xxd executable
152
153* The collections-management utility will now use curl if wget is not available
154 on the system
155
156* Added a user-agent string to wget/curl commands so downloads and queries may
157 be identified as coming from the collections-management utility
158
159* Improve debugging of collections-management behavior with new CM_VERBOSITY
160 environment variable and added better error messages
161
162* Full refactoring of travis-ci, docker, and testing implementation
163
164* Added support for openSUSE, ubuntu, centos, and debian to testing via docker
165
166* Added ubuntu_cmake310 to explicitly test build with CMake version 3.10
167
168* Added MinGW travis-ci testing (Thanks to Alex Stukowski)
169
170* Added unique build identifier to default name for config and user collection
171 files
172
173* Refactor and improve handling of deprecated identifiers in configuration file
174
175* Check for and ignore empty kim standard metadata files
176
177* Adopted the `fprettify` Fortran code formatter and reformat all Fortran code
178 to conform to the kim-api settings (now in .fprettify.rc). Added scripts to
179 support git-commit hook
180
181* Refactor #includes to satisfy include-what-you-use linter
182
183* Refactor initialization of pointers as best practice
184
185* Fix a bug in C language binding for SimulatorModel Interface
186
187* Fix a bug associated with the edn-cpp use of exceptions
188
189* Fix issues identified by Coverity Scan
190
191* Various fixes and improvements
192
193* Various documentation updates
194
195
196=== kim-api-2.1.3 =============== 16Aug2019 ====================================
197
198* Adjust kim_collections_module to work around gfortran <= 4.8 bug.
199
200* Fix minor bug in collections-management.
201
202* Improve backward compatibility support for ~/.kim-api/config file format.
203
204* Fix to Fortran/C mapping of KIM_LENGTH_UNIT_BOHR.
205
206* Fixes to Fortran documentation and cross-references.
207
208* Added information/links to the top level README.md
209
210
211=== kim-api-2.1.2 =============== 29Jul2019 ====================================
212
213* Fixup Fortran kim_collections_module interfaces to be consistent with c/c++.
214
215* Fixup collections-management for portabability to dash.
216
217* Improve item-wrapper.cpp.in for more standard compliant MD, MO, SM behavior.
218
219* Improve zsh completion install behavior.
220
221* Fixup Fortran c_long communication and overflow behavior.
222
223* Add missing testing of interface in examples/simulators/collections-example.
224
225* Improve example/simulators to remove warnings.
226
227* Fix bug in KIM::SimulatorModel::Create().
228
229
230=== kim-api-2.1.1 =============== 24Jul2019 ====================================
231
232* Refactor 'kim-api-collections-management list' code for performance.
233
234* Update collections-management to use 'make -j2' for improved performance.
235
236* Improve kim-api-collections-management handling of passwords for use with
237 sudo. Specifically, support reading of passwords with whitespace and other
238 special characters.
239
240* Add zsh support to activate/deactivate scripts & zsh completions.
241
242* Fix c_long overflow (for i386 systems) bug in Fortran kim_collections_module.
243
244* Rework 'kim-api-collections-management install xxx OpenKIM' behavior. Now
245 installs the latest official release archive found at
246 https://s3.openkim.org/archives/collection/. This also greatly reduces the
247 total build and install time.
248
249* Redefine/refactor KIM::Collections behavior for finding item names.
250 Previously, a shared library file was found, opened, and checked for
251 validity. To significantly improve performance, now simply the existence of
252 the shared library file is used to identify available item names.
253
254* Redefine/refactor collections-management and collections-info to remove
255 '--with-version' option.
256
257* Fixup and improve Fortran example codes.
258
259* Added reopology.org graphic of available binaries to README.md.
260
261
262=== kim-api-2.1.0 =============== 16Jul2019 ====================================
263
264* Added new KIM::SimulatorModel interface providing programatic support to
265 simulators for packaging of parameter files, input commands, and metadata
266 necessary to run a simulator's native potentials.
267
268* Added new KIM::Collections interface (and the supporting extensible
269 enumerations KIM::Collection and KIM::CollectionItemTypes) providing
270 programatic access to the KIM API Collections and its configuration settings.
271 (This included a refactor and removal of old_KIM_API_DIRS.*.)
272
273* Convert from old 'models' to 'portable-models' nomenclature for KIM API
274 collections, including environment variables, configuration file, etc. (For
275 backward compatibility, the old configuration file format is still accepted.)
276
277* Added support for Metadata files to (internal) KIM::SharedLibrary and
278 programatic access to these files from the new KIM::Collections interface.
279
280* Automatically add standard openkim.org metadata files (kimspec.edn,
281 kimprovenance.edn, and kimcite-*.bib) to an item's shared library if they
282 exist.
283
284* Significant documentation updates to describe the new interfaces as well as
285 changing to the the Portable Model (PM) and Simulator Model (SM) terminology.
286
287* Added explicit documentation of Fortran interfaces for routines called by the
288 KIM API (ModelCreate, ModelDestroy, GetNeighborList, etc.).
289
290* Added mention of "Toy Models" to documentation.
291
292* Added data-type error checking for Portable Model parameter get/set routines;
293 Thanks to Daniel Schopf.
294
295* Bug fixes and improvements to kim-api-collections-management script
296
297* Added support for Include-What-You-Use (IWYU).
298
299* Added (internal) copy of edn-cpp parser for use with SMs.
300
301* Updated existing examples as necessary and added SM example.
302
303* Added new "unit-test" examples of simulators using the Collections and SM
304 interfaces.
305
306* Improvement to pkgconfig support; Thanks to Christoph Junghans.
307
308* Added new tests to CI, based on INSTALL file.
309
310* Updates create-package script and added run-cmds-from-install script.
311
312* Added .clang-format-hook-ignore file and mechanism (specifically for edn-cpp).
313
314* Updates to better support binary installation on various systems.
315
316* Added CDDL headers to files that did not have them.
317
318
319=== kim-api-2.0.2 =============== 28Mar2019 ====================================
320
321* Transition from 'kim-api-v2' naming to 'kim-api' for better alignment with
322 open source conventions
323
324* Added a simulator model example
325
326* Refactored support for simulator models: separated from models in collections.
327 Updated collections-management utility appropriately
328
329* Updated calls to scanf() for better security
330
331* Refactored old_KIM_API_DIRS.cpp to remove calls to 'exit()'
332
333* Added build options to set system collection directories
334
335* Added support for colon-separated list of directories for user and system
336 collections
337
338* Added '--version' flag to utilities
339
340* Update bash completion to work with old and new bash
341
342* Improve robustness of creat-package script
343
344* Updated badges to point to 'devel' branch & create-package to change to
345 'master' branch for release commit
346
347* Added coverity & codecov badges to README.md
348
349* Added vX.Y.Z-git tags to git repo and updated create-package script
350
351* Added NEWS file to Doxygen documentation & updated doxygen settings
352
353* Improved version build metadata string using "git describe"
354
355* Updated link flags for codecov
356
357
358=== kim-api-v2-2.0.1 ============ 27Feb2019 ====================================
359
360* Fix bug in KIM::SemVer::ParseSemVer()
361
362* Various minor fixes to address issues identified by Coverity Scan
363
364* Fix version string in libkim-api-v2.pc to conform to RPM schema
365
366* Added advanced CMake options for compilers used to build items after install
367
368* Added item install prefix CMake variables to cache; helps with packaging
369
370* Remove dead code in top level CMakeLists.txt
371
372
373=== kim-api-v2-2.0.0 ============ 06Feb2019 ====================================
374
375* Update main documentation.
376
377* Added function level documentation with cross-references and input/output
378 argument descriptions.
379
380* Added Known() member function to extensible enumerations.
381
382* Extensible enumeration default constructors now create uninitialized objects.
383
384* Rename C++ *.String() routines to *.ToString.
385
386* Added 'recursive' to all Fortran routines (for better thread safety).
387
388* Added support files for readthedocs.
389
390* Additions and fixes for collections-management utility.
391
392* Travis CI configuration updates.
393
394* Avoid some compiler warnings from clang.
395
396* Various CMake fixes/adjustments.
397
398* Various bug fixes in api code.
399
400
401=== kim-api-v2-2.0.0-beta.3 ===== 07Dec2018 ====================================
402
403* Updated and added examples to work with and demonstrate api changes/additions
404
405* Implemented new KIM::Model::IsRoutinePresent interface to facilitate
406 backward compatibility
407
408* Updated SpeciesName entries for recently renamed periodic table elements
409
410* Added WriteParameterizedModel Routine and assoc. code
411
412* Added Extension Routine to allow for non-standard extensions
413
414* Added Push/Pop Default Verbosity to KIM::Log
415
416* Changed Release default LogVerbosity to INFORMATION
417
418* Added ctest test for items to check that shared libraries can be opened
419
420* Improvements to Collections-Management behavior
421
422* Removed unnecessary header files
423
424* Updated travis.ci configuration
425
426* Refactored some backend implementation to improve maintainability, including
427 significant new KIM_SharedLibrarySchema interface
428
429* Improvements to CMake build system
430
431* Updated create-package script
432
433* Updated documentation
434
435
436=== kim-api-v2.0.0-beta.2 ======= 28Oct2018 ====================================
437
438* CMake build and test replaces custom Makefiles; added travis, gitlab CI
439 A big thank you to Richard Berger and Christoph Junghans for their major
440 contribution in getting the KIM API package converted to CMake.
441
442* Using standard pkg-config setup instead of custom kim-api-v2-build-config
443
444* Major restructuring of the Fortran bindings.
445
446* Make ModelRefresh and ModelComputeArgumentsDestroy functions optional
447
448* Add Model routine and callback prototypes in KIM_Functions header
449
450* Add a required unique name field for parameters.
451
452* Refactoring of neighbor list hints. The half-list hint had a fatal flaw
453 which required its removal.
454
455* Significant refactoring of the logging macros in C and C++. Complete removal
456 of all preprocessing for Fortran.
457
458* Redesign of release and packaging script and process.
459
460* Added a couple of new models that illustrate various features of the api.
461
462* Removed v1 to v2 porting guide.
463
464* "Summary of Differences Between kim-api-v1 and kim-api-v2" docs page now
465 contains tables with a complete listing of all kim-api identifiers in all
466 languages and their mappings between one-another.
467
468* Complete update of documentation. Rework and correct definition of
469 partialVirial and partialParticleVirial.
470
471* Added emacs cc-mode settings
472
473* Added clang-format settings, scripts, and git-hooks for C/C++
474
475* Complete review of C++, C, and Fortran bindings for consistency
476
477* Many other small and not-so-small changes.
478
479
480=== kim-api-v2.0.0-beta.1 ======= 07Jul2018 ====================================
481
482* Fix memory leak and uninitialized variables id'ed by coverity scan.
483
484* Update docs and porting guide for neighbor list hints changes.
485
486* Implement neighbor list hints (paddingNeighbor & halfList); update examples.
487
488* Add SetArgumentPointer(xxx * const ptr) to C++ bindings for consistency.
489
490* Add C++ LennardJones_Ar stand-alone model example.
491
492* Fix compatibility checking code in example simulators.
493
494* Update LennardJones612 example to use 1/2 list short-circuit mechanism.
495
496* Fix collections-info to set log verbosity to debug.
497
498* Use NULL consistently to initialize pointers in implemenation code.
499
500
501=== kim-api-v1.9.7 ============== 07Jul2018 ====================================
502
503* Check for errors from mkdir() in KIM_API_DIRS.cpp (id'ed by coverity scan).
504
505* Fix support for required-compute of forces in utility-forces-numer-deriv.
506
507* Fix identifiers in bash-completions.
508
509* Added --log option to CM 'list' command.
510
511* Use fixed seed for random number generator in utility-forces-numer-deriv.
512
513
514=== kim-api-v2.0.0-beta.0 ======= 26Jun2018 ====================================
515
516* Added a 'Guide for porting content from KIM API v1 to v2' to documentation
517
518* Documentation updates and improvements
519
520* Implemented extensive error checking and logging within the API
521
522* Separated Model object into ComputeArguments and Model
523
524* Many refinements and corrections to the new API
525
526
527=== kim-api-v1.9.6 ============== 26Jun2018 ====================================
528
529* Updated INSTALL file
530
531* Added 'install OpenKIM_with_history' and 'install --force' options to the
532 collections-management utility
533
534* Collections-management utility now cleanly handles an unaccessible openkim.org
535
536* Fixed bugs and made improvements to build system
537
538
539=== kim-api-v1.9.5 ============== 12May2018 ====================================
540
541* Update build system to support parallel builds (make -j).
542
543* Fixed bug in collections-management for "install OpenKIM" option.
544
545* Update INSTALL file
546
547
548=== kim-api-v1.9.4 ============== 09Apr2018 ====================================
549
550* Added '--interactive' option to collections-management utility.
551
552* Added Travis-CI support through GitHub.
553
554* Fixed bugs in collections-management utility.
555
556* Fixed bugs in build system.
557
558
559=== kim-api-v1.9.3 ============== 10Feb2018 ====================================
560
561* Major additions to options supported by the kim-api-v1-collections-management
562 utility. Added options include:
563
564 - list --with-version
565 - install CWD
566 - install environment
567 - reinstall
568 - remove-all
569
570 Additionally, items can now be installed from a source directory on the local
571 file system. Also, multiple items can be listed on a single command line.
572
573* Added a kim-api-v1-activate/deactivate utilities (available when installed to
574 non-standard locations). These add/remove to PATH and setup the bash
575 completions.
576
577* Added bash completions for user utilities
578
579* Added support for the sysconfdir variable to the build system
580
581* Updated utilities to more closely follow docopt.org specifications.
582
583* Model/Driver 'make install-*' now respect the DESTDIR environment variable.
584
585* Added support for Model/Driver install to the environment collection.
586
587* Add tracking of Parameterized Model parameter file file-names within the
588 generated model shared library.
589
590* Rename vc_* examples to utility_* to avoid confusion with new openkim.org
591 Verification Checks.
592
593* Various minor typo and bug fixes.
594
595
596=== kim-api-v2.0.0-alpha.0 ====== 18Jan2018 ====================================
597
598* Complete rewrite of the kim-api package. Released as "alpha" to solicit
599 feedback from the user community. Changes (possibly incompatible) will be
600 made based on user experience.
601
602* Major changes are summarized below.
603
604* NBCs have been eliminated.
605
606* KIM descriptor files have been eliminated.
607
608* A new memory management scheme has been adopted.
609
610* The api is now much more consistent within each language (C++, C, Fortran)
611 binding.
612
613* Improved logging facilities and error messages.
614
615* Added Doxygen generated documentation. (See the docs for more details on
616 this version of the kim-api and on the differences between v1 and v2.)
617
618
619=== kim-api-v1.9.2 ============== 08Oct2017 ====================================
620
621* Update scripts to use xz compressed tarballs (txz) instead of gz (tgz). This
622 is for compatibility with the recent removal of tgz support on openkim.org.
623
624
625=== kim-api-v1.9.1 ============== 27Sep2017 ====================================
626
627* Adjustment to build config flags to make cross-language compiling a bit more
628 flexible
629
630* Fix subtle Fortran implementation bug associated with non-short-circuit
631 conditional fortran behavior
632
633* Remove 'make install-set-default-to-v1' target and update INSTALL instructions
634 No longer have kim-api-build-config, etc. Now they explicitly include the
635 major version number. For example, kim-api-v1-build-config
636
637* Make some shell code more portable
638
639* Fixed some other installation details
640
641* Fixed missing semi-colon in makefile
642
643
644=== kim-api-v1.9.0 ============== 09Sep2017 ====================================
645
646* Added collections-management user utility to manage build and install
647 of OpenKIM Models and Model Drivers
648
649* Added support for "Simulator Models"
650
651* Dramatically simplify build system by removing supported scenarios.
652 + Removed static-link build option
653 + Removed "in-place" build scenario
654 + Added support and use of the libexec directory to distinguish between
655 user executable utilities and program executable utilities
656
657* Incorporate fix to configure script contributed by Christoph Junghans
658
659* Fix minor bugs in KIM_API_DIRS
660
661
662=== kim-api-v1.8.2 ============== 17Apr2017 ====================================
663
664* Fixed issues reaised by Tobias Brink (this==NULL; and `find` portability)
665
666
667=== kim-api-v1.8.1 ============== 28Mar2017 ====================================
668
669* Added additional deprecations in prep. for kim-api-v2.0.0
670
671* Fixed other minor bugs in create_package script and build-config.cpp
672
673* Fixed bug in Makefile.ParameterizedModel
674
675* Fixed formatting error in Makefiles created by build-config utility
676
677* Fixed bug in ex_model_Ar_P_MLJ_CLUSTER_C example model
678
679
680=== kim-api-v1.8.0 ============== 17Jan2017 ====================================
681
682* Deprecated significatant features and methods in prep. for kim-api-v2.0.0
683
684* Updated `build-config' utility with more flexible options
685
686* Removed `KIM_LINK = dynamic-link' option of build system
687
688* Modified/Fixed/Improved the configuration and build system
689
690* Added `collections-info' utility for querying environment variables,
691 user configuration files, and lists of models and model drivers in the
692 collections.
693
694
695=== kim-api-v1.7.3 ============== 02Jun2016 ====================================
696
697* Added a `configure' script for setting up Makefile.KIM_Config
698
699* Added support for environment-variable-collection
700
701* Added support for user_config_file_dir_name setting
702
703* Documentation update/improvements
704
705* Minor improvements to error messages
706
707* Added `make add-OpenKIM' feature
708
709* Added `make help' feature
710
711* Added release dates to NEWS file
712
713* Bug fixs
714
715
716=== kim-api-v1.7.2 ============== 25Jun2015 ====================================
717
718* Updated copyright years in files
719
720* Rewrite of INSTALL file to provide a significantly improved description and
721 instructions for build and installation of the KIM API
722
723* Fix error checking bug in ex_test_Ar_multiple_models Test
724
725* Improve the build and install process to better follow standard conventions
726 for library soname values.
727
728* Increased the maximum number of species supported by the example Tests to 200
729
730* Fixed bug in example Tests related to maximum number of supported species
731
732* Updated 'make clean' so that it removes all old library files in the source
733 directories
734
735* Fixed default make target for Parameterized Models
736
737* Fixed a bug in the installation process associated with the use of DESTDIR
738
739* Fixed a regular expression error in the build system
740
741* Fixed memory leak in internal KIM API code
742
743* Added sanity check to make sure that the 'xxd' utility is available
744
745* vc_forces_numer_deriv now outputs configuration energy
746
747* Documentation updates
748
749
750=== kim-api-v1.7.1 ============== 02Dec2014 ====================================
751
752* Bug fix for build of parameterized Models
753
754* Minor documentation update
755
756
757=== kim-api-v1.7.0 ============== 21Nov2014 ====================================
758
759* Use 'xxd' utility for encapsulation of KIM descriptor files and param. files
760
761* Added LINKSOPATH variable to build system for advanced system install options
762
763* Added KIM_API_get_kim_str_len() routine
764
765* Fix inconsistencies in ex_test_Ar_multiple_models
766
767* remove build system dependency on 'ed' program
768
769* Update 'make add-*' mechanism to use permanent url's for openkim.org items
770
771* Fix bugs and minor improvements to build system
772
773* Minor improvements to error messages
774
775* Updates to documentation
776
777
778=== kim-api-v1.6.3 ============== 18Aug2014 ====================================
779
780* Fixed install to recognize := and = in Makefiles
781
782* Removed use of non-standard strtok_r()
783
784* Fixes to ex_model_Cu_PF_Johnson & model_El_PF_Template.c
785
786* Fixes build system
787
788
789=== kim-api-v1.6.2 ============== 11Aug2014 ====================================
790
791* Correct KIM_API_Versions in template ".kim" files
792
793* Update make clean target for Model Drivers and Models
794
795* All template ".kim" files now generated from "legos" in git repo
796
797
798=== kim-api-v1.6.1 ============== 08Aug2014 ====================================
799
800* Updates to Model Driver and Model template files (in docs/templates/)
801
802* Changed the internal mechanism for handling parameter files to remove a
803 security hole associated with the use of tmpnam().
804
805* Revise kim.log entries to be more informative and clear
806
807* Bug fixes in build system, examples, and build system
808
809* Other small documentation and code improvements
810
811
812=== kim-api-v1.6.0 ============== 28Jul2014 ====================================
813
814* Documentation updates.
815
816* Model Driver Template and training model examples are now generated from a
817 single consistent "lego" file. Training examples are not included in
818 official release tarballs.
819
820* Add SemVer version routines to the KIM API. ".kim" files now require a
821 KIM_API_Version line to indicate the Model/Simulator compatibility.
822
823* Change terminology from "Particle Types" to "Particle Species" for clarity
824 and uniformity with the rest of the OpenKIM project. (See
825 KIM_API_get_model_species(), and similar routines.)
826
827* Changed KIM API routines that output strings. This avoids output of arrays
828 of strings, which are unnatural in C/C++ and allows for more natural handling
829 of string arguments in Fortran. (See: KIM_API_get_NBC_method(),
830 KIM_API_get_params(), and similar routines.)
831
832* Simulators and OpenKIM Tests now should use the "kim-api-build-config"
833 utility in order to obtain appropriate compiler and linker flags for building
834 against the KIM API.
835
836* Changed CCFLAGS to more standard CFLAGS Make variable.
837
838* Build system now provides ability to download Model Drivers and Models
839 directly from openkim.org.
840
841* Change package name from "openkim-api" to "kim-api".
842
843* Rename this file (CHANGELOG) to NEWS, to better follow convention.
844
845* A complete restructuring of the package directory layout has been performed
846 in order to conform to more standard practices and to better reflect the
847 intended behavior and use of the package components.
848
849* Model Drivers now specify the name of their ".kim" file template in their
850 Makefile. The conventional name for these files now ends in ".kim.tpl".
851
852* Model ".kim" file name is now specified in the Makefile and can be anything
853 the developer desires.
854
855* Remove deprecated KIM_API_init() routine.
856
857* Remove deprecated Fortran Cray pointer support.
858
859
860=== openkim-api-v1.5.0 ========== 16Jul2014 ====================================
861
862* Documentation updates, including an extensive discussion of the installation
863 process in INSTALL.
864
865* Update examples to use KIM_API_file_init() and name their ".kim" file
866 "descriptor.kim" in accordance with the new convention of the openkim.org
867 processing pipeline.
868
869* Deprecate KIM_API_init() and add KIM_API_file_init() to replace it as the
870 primary openkim.org Tests should initialize the KIM API and specify their KIM
871 descriptor files.
872
873* Portability fixes for the make system
874
875* Move away from naming various files based on the item (Model Driver, Model,
876 Test) name. Instead establish standard names for each item type.
877
878* Added Makefile.Version to provided the make system with version information
879 and set policy (based on SemVer 2.0.0) for how, when, and why to update the
880 version.
881
882* Significant updates to the make system. Primarily associated with
883 installation of the KIM API to a system-wide location, and its use once
884 installed there.
885
886
887=== openkim-api-v1.4.1 ========== 19May2014 ====================================
888
889
890* Added additional compiler flags to support differences between GCC and INTEL
891
892* Fixed examples that used set_data when they should have used set_method.
893
894* Added LDLIBS flag in split functionality of LDFLAGS variable more
895 appropriately. This is more inline with standard Makefile practice.
896
897* Now 32Bit and 64Bit settings add -m32 and -m64 compiler flags automatically
898
899* Added KIM_MAKE_VERBOSITY setting to Make system
900
901* Updates to README, INSTALL, and Templates
902
903* Make system improvements and fixes
904
905* Added checks for known buggy compilers
906
907* Updated and corrected documentation
908
909
910=== openkim-api-v1.4.0 ========== 26Feb2014 ====================================
911
912
913* Improvements to robustness and efficiency of MAKE_SYSTEM
914
915* Updated copyright years in files
916
917* Updated documentation to reflect new Fortran 2003 bindings
918
919* Converted DOCS/TEMPLATES/ to Fortran 2003 bindings
920
921* Made significant improvement to neighbor list handling in example Tests
922
923* Made some minor improvements to example Models and Model Drivers
924
925* Converted example Models, Model Drivers, and Tests to Fortran 2003 bindings
926
927* DEPRECATED all Cray pointer bindings and associated code
928
929* Added Fortran 2003 bindings
930
931
932=== openkim-api-v1.3.1 ========== 20Jan2014 ====================================
933
934
935* Fixes to make system to avoid undefined `directoryPATH()' symbol with INTEL
936 compilers and CYGWIN systems
937
938* Added notes to INSTALL for gun 4.4 and CYGWIN systems
939
940* Fixes to make system to work with gnu make 3.81 (avoid segmentation faults)
941
942
943=== openkim-api-v1.3.0 ========== 10Dec2013 ====================================
944
945
946* change KIM_KEY_STRING_LENGTH to 128 (despite git log that says 257)
947
948* Split .kim files and parameter files into chunks to stay under C++ supported
949 string literal length.
950
951* Fix for dynamic-link compile option
952
953* Some minor code fixes/updates and documentation updates
954
955* Updates to `make install'
956
957* Fix bug in FCC example Tests
958
959* Fix/Update Templates
960
961* Fix a bug in Makefile.Test
962
963* Added KIM_API_get_rank and KIM_API_get_rank_by_index functions
964
965
966=== openkim-api-v1.2.3 ========== 15Nov2013 ====================================
967
968
969* Fixed bugs in the KIM_API_string_init() function (discovered by Daniel Schopf)
970
971* Fixed a memory leak in the api (patch provided by Tobias Brink)
972
973* Moved `include "KIM_API_DIRS.h"' from KIM_API.h to KIM_API.cpp. This ensures
974 that this header file does not need to be installed by the `make install'
975 command.
976
977* Changes to Makefiles to improve portability (of `make uninstall')
978
979* Some minor changes to api code to remove compiler warnings from some compilers
980
981
982=== openkim-api-v1.2.2 ========== 17Sep2013 ====================================
983
984
985* Improved speed of make system when many Models/Tests (and Drivers) exist
986
987* Improved an aspect of the api's error checking/reporting
988
989
990=== openkim-api-v1.2.1 ========== 21Jul2013 ====================================
991
992
993* Reverted to gnu make v3.81 from v3.82 to better represent actual needs.
994
995
996=== openkim-api-v1.2.0 ========== 12Jul2013 ====================================
997
998
999* Documentation updates.
1000
1001* Various bug fixes.
1002
1003* Added support for searching ${HOME}/.kim/ and ./ for Models and Model Drivers
1004 when the package is installed via the `make install' command.
1005
1006* Added install and uninstall targets to the Make system.
1007
1008* Now the build system (in dynamic-load and dynamic-link modes) hides all
1009 symbols in the Model Driver and Model libraries except for the model_init()
1010 function and the Model's kim descriptor string. This means that there is no
1011 need to worry about symbol clashes between Models, Model Drivers, or Tests.
1012
1013* Implemented dynamic-load, dynamic-link, and static-link build options.
1014
1015* Make system now provides only summary information on the build process. This
1016 makes the progress easier to understand. To see the actual build commands
1017 use `make -n'.
1018
1019* Removed `integer*8' and changed `real' and `real*8' to `float' and `double'.
1020
1021* Now use -g, -Wall, and -pedantic by default for all compilations.
1022
1023* Changed model_init() function conventions to simplify the scheme. This also
1024 resulted in the removal of the Model or Test name from the descriptor files.
1025
1026* Added the openkim-api-descriptor-file-match utility.
1027
1028* Completely rewrote and streamlined the openkim-api Make system
1029
1030* Changed directory names from trailing `s' to trailing `S'.
1031
1032* Updated example Tests and Models to use the new get/set method routines.
1033
1034* Added `const' to api string parameters to avoid warnings in Models and Tests
1035
1036* Added get/set method routines to properly transfer pointers to functions
1037 or methods via the api.
1038
1039* Added support to examples for NEIGH_RVEC_H.
1040
1041* Added the NEIGH_RVEC_H NBC method.
1042
1043* Added ex_free_cluster_CLUSTER_memory F90 Test which manages its own memory.
1044
1045* Added ex_model_Cu_PF_Johnson C pair-functional model and template.
1046
1047* Updates and bug fixes in example Models.
1048
1049* Bug fixes for vc_forces_numer_deriv and added vc_config_ener_forces and
1050 vc_forces_delta to the distribution.
1051
1052
1053=== openkim-api-v1.1.1 ========== 19Aug2012 ====================================
1054
1055
1056* Added run_forces_numer_deriv_for_all_models script that will run and
1057 summarize the results of vc_forces_numer_deriv for all available Models.
1058
1059* Added vc_forces_numer_deriv "verification check" that can be used with any
1060 Model to check the consistency of its computed forces with a numerical
1061 derivative based on the Model's energy.
1062
1063* Fixed a bug in the MI_OPBC_* support for ex_model_Ne_P_fastLJ
1064
1065* Fixed a bug in the make system that occurred when using static linking that
1066 would cause some Models to be incorrectly identified as "unknown"
1067
1068* ex_test_*_free_cluster and ex_test_*_free_cluster_stiff now support CLUSTER
1069 NBC (which means they work with ALL NBC methods)
1070
1071* Documentation updates
1072
1073* Updated 32/64 bit switching in Fortran code for easier maintenance
1074
1075* Moved library compile flags to end of command line to make sure all libraries
1076 are correctly associated with the appropriate .so files
1077
1078* Cleaned up ex_model_driver_P_* and ex_model_Ne_P_fastLJ to simplify memory
1079 management and PARAM_* handling
1080
1081
1082=== openkim-api-v1.1.0 ========== 12Jul2012 ====================================
1083
1084
1085* Documentation updates
1086
1087* Introduced the use of THIS_FILE_NAME in Fortran examples instead of __FILE__.
1088 This allows for easily setting the value of THIS_FILE_NAME to something
1089 appropriate (short) when the default preprocessor value of __FILE__ is longer
1090 that 132 characters (the max line length for Fortran)
1091
1092* Changed KIM standard time unit from `fs' to `ps' to be consistent with LAMMPS
1093 `metal' unit system
1094
1095* Changed KIM_COMPUTE and KIM_NOT_COMPUTE to KIM_COMPUTE_TRUE and
1096 KIM_COMPUTE_FALSE, respectively
1097
1098* Removed KIM_API_MAX_NEIGHBORS; the api no longer puts any restriction on the
1099 number of neighbors for an atom
1100
1101* Updated api and examples to always `return' with an error code instead of
1102 `exit' or `stop'. This allows the Test to handle errors and is a better
1103 convention for error handling
1104
1105* Added KIM_STATUS_MODEL_UNSUPPORTED_CONFIGURATION for cases where a
1106 configuration is identified at run time as unsupported
1107
1108* Removed requirement for a trailing `/' in environment variables (such as
1109 $KIM_DIR)
1110
1111* Added make warning if `make' is invoked from a Model directory when static
1112 linking is being used.
1113
1114* Added `make examples-force' target
1115
1116* `make examples' only copies files; it no longer also compiles everything
1117
1118* Changed all call-back interfaces (model_init, model_reinit, model_compute,
1119 model_destroy) to be consistent: integer functions (in Fortran speak). Also
1120 updated examples and templates to conform to this new interface.
1121
1122* Added get_model_partcl_typs() and get_test_partcl_type() service routines
1123 Removed get_partcl_types() routine.
1124
1125* Added ability of a Model/Model Driver to set its particle type codes at
1126 runtime
1127
1128* Added support for .kimignore files in MODELS, MODEL_DRIVERS, and TESTS
1129 directories
1130
1131* Added `Temperature' to standard.kim for "temperature dependent" Models
1132
1133* New Model Driver interface supports reading from any number of files (not
1134 strings)
1135
1136* Support for 001-999 particle types in Model Drivers
1137
1138* Use $(strip ) function to avoid difficult trailing space problem in make files
1139
1140* Rearranged and simplify compiler settings files
1141 (KIM_API/*_compiler_settings.mk)
1142
1143* Changed CPPLIBFLAG to LINKLIBFLAG in Make files to better represent its use
1144
1145* Many improvements to Make-system portability
1146
1147* Carriage returns are now striped from kim and parameter files during Make
1148
1149* Improvements to the vc_forces_numer_deriv verification check
1150
1151* Bug fixes for KIM_API_init() matching
1152
1153* Significant clean-up/rearrangement of core api code
1154
1155
1156=== openkim-api-v1.0.1 ========== 25Feb2012 ====================================
1157
1158
1159* Bug fix to ex_model_Ne_P_fastLJ
1160
1161* Bug fix to ex_model_Al_PF_ErcolessiAdams (and associated template file)
1162
1163* Documentation updates
1164
1165
1166=== openkim-api-v1.0.0 ========== 22Feb2012 ====================================
1167
1168
1169* Moved all examples to EXAMPLES directory and added `make examples' target.
1170
1171* Renamed all example Model Drivers, Models, and Tests. Now have `ex_' prefix.
1172
1173* Renamed nearly all API functions to improve readability and comprehension.
1174
1175* Changed KIM_API_get_half_neigh and KIM_API_get_full_neigh to just
1176 KIM_API_get_neigh.
1177
1178* Total re-work of unit handling for the API.
1179
1180* Added KIM_API_model_info() function for Tests to use for discovering what a
1181 Model supports.
1182
1183* Added KIM_API_getm_* and KIM_API_setm_* routines to get/set multiple arguments
1184 in one function call.
1185
1186* Added KIM_API_sting_init() for use by Tests that generate their KIM descriptor
1187 file "on-the-fly".
1188
1189* Added process_dEdr and process_dE2dr2 approach for calculating general
1190 properties. Currently automatic support for `virial', `particleVirial', and
1191 `hessian' is available.
1192
1193* Added "unsymmetric half neighbor lists" (numberContributingParticles).
1194
1195* Added model/test buffers for use by Model and Test, respectively.
1196
1197* Improvements in dynamic linking setup.
1198
1199* Examples additions, improvements, and bug fixes.
1200
1201* Bug fixes.
1202
1203
1204=== openkim-api-v0.2.0 ========== 15Sep2011 ====================================
1205
1206
1207* Updated documentation
1208
1209* Added KIM_API_report_error() service function and updated all examples
1210 and templates to use this function.
1211
1212* Added KIMstatus.h which contains definitions of KIM status codes.
1213
1214* Added KIM_API_status_msg() service routine to return a string describing a
1215 given status code.
1216
1217* Updated messages printed to kim.log file to be more informative.
1218
1219* Model KIM descriptor files are now incorporated into the Model's binary
1220 library file. This means that the file is no longer required at run time and
1221 that the Model must be recompiled after changes to the descriptor file.
1222
1223* Added Model Driver Templates
1224
1225* Added two Model Drivers and four Models based on the Model Drivers
1226
1227* Removed example model_Ar_P_MMorse in favor of the Morse Driver and its Models
1228
1229* Added support for Model Drivers
1230
1231* Bug fixes
1232
1233
1234=== openkim-api-v0.1.2 ========== 22Aug2011 ====================================
1235
1236
1237* Fixed a number of bugs in the examples related to running on 64bit machines
1238
1239* Fixed a bug in kim_api_get_nbc_method_f() related to running on 64bit
1240 machines
1241
1242
1243=== openkim-api-v0.1.1 ========== 16Aug2011 ====================================
1244
1245
1246* Fixed memory handling bug associated with the service functions
1247 KIM_API_get_listAtomTypes()
1248 KIM_API_get_listParams()
1249 KIM_API_get_listFreeParams()
1250 KIM_API_get_listFixedParams()
1251 KIM_API_get_NBC_method()
1252
1253* Fixed bug in test_**_free_cluster.F90
1254
1255* Renamed `README.git' to `README_GIT' to avoid confusion with the
1256 git convention that the extension `.git' refers to a bare repository
1257
1258
1259=== openkim-api-v0.1.0 ========== 08Aug2011 ====================================
1260
1261
1262* Added TEMPLATE files to help users create their own KIM Models.
1263
1264* Added a number of example Models and Tests to help users understand how to
1265 implement their own openkim-api compliant codes.
1266
1267* Added support for ATOM/PARTICLE types
1268
1269* Added support for Models to publish their parameters
1270
1271* Added support for Models to define a `reinit' function for use when their
1272 parameters are changed by a Test.
1273
1274* Improved the Makefile system in general (although, more needs to be done)
1275
1276* Added support for neighbor list and boundary conditions (NBC)
1277
1278* Added support for dynamic linking
1279
1280* Updated documentation
1281
1282* Added documentation to the standard.kim file which now describes in detail
1283 the format and content of KIM descriptor files.
1284
1285* Added README files to every directory. These files provide a short
1286 (hopefully helpful) description of the contents of the directory)
1287
1288
1289=== openkim-api-v0.0.0 =========================================================
1290
1291
1292The initial release of the openkim-api package. This was first made available
1293to participants at the Inaugural Openkim Workshop held in San Diego, CA on
1294Feb. 26-27, 2011.