kim-api 2.3.0+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-2.3.0 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
1270The initial release of the openkim-api package. This was first made available
1271to participants at the Inaugural Openkim Workshop held in San Diego, CA on
1272Feb. 26-27, 2011.