kim-api  2.3.1-git+v2.3.0-git-2-g378406f9.GNU.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.
5 #
6 # Contributors:
7 # Ryan S. Elliott
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.git repository.
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
992
993 * Make system now provides only summary information on the build process. This
994  makes the progress easier to understand. To see the actual build commands
995  use make -n'.
996
997 * Removed integer*8' and changed real' and real*8' to float' and double'.
998
999 * Now use -g, -Wall, and -pedantic by default for all compilations.
1000
1001 * Changed model_init() function conventions to simplify the scheme. This also
1002  resulted in the removal of the Model or Test name from the descriptor files.
1003
1004 * Added the openkim-api-descriptor-file-match utility.
1005
1006 * Completely rewrote and streamlined the openkim-api Make system
1007
1008 * Changed directory names from trailing s' to trailing S'.
1009
1010 * Updated example Tests and Models to use the new get/set method routines.
1011
1012 * Added const' to api string parameters to avoid warnings in Models and Tests
1013
1014 * Added get/set method routines to properly transfer pointers to functions
1015  or methods via the api.
1016
1017 * Added support to examples for NEIGH_RVEC_H.
1018
1019 * Added the NEIGH_RVEC_H NBC method.
1020
1021 * Added ex_free_cluster_CLUSTER_memory F90 Test which manages its own memory.
1022
1023 * Added ex_model_Cu_PF_Johnson C pair-functional model and template.
1024
1025 * Updates and bug fixes in example Models.
1026
1027 * Bug fixes for vc_forces_numer_deriv and added vc_config_ener_forces and
1028  vc_forces_delta to the distribution.
1029
1030
1031 === openkim-api-v1.1.1 ========== 19Aug2012 ====================================
1032
1033
1034 * Added run_forces_numer_deriv_for_all_models script that will run and
1035  summarize the results of vc_forces_numer_deriv for all available Models.
1036
1037 * Added vc_forces_numer_deriv "verification check" that can be used with any
1038  Model to check the consistency of its computed forces with a numerical
1039  derivative based on the Model's energy.
1040
1041 * Fixed a bug in the MI_OPBC_* support for ex_model_Ne_P_fastLJ
1042
1043 * Fixed a bug in the make system that occurred when using static linking that
1044  would cause some Models to be incorrectly identified as "unknown"
1045
1046 * ex_test_*_free_cluster and ex_test_*_free_cluster_stiff now support CLUSTER
1047  NBC (which means they work with ALL NBC methods)
1048
1049 * Documentation updates
1050
1051 * Updated 32/64 bit switching in Fortran code for easier maintenance
1052
1053 * Moved library compile flags to end of command line to make sure all libraries
1054  are correctly associated with the appropriate .so files
1055
1056 * Cleaned up ex_model_driver_P_* and ex_model_Ne_P_fastLJ to simplify memory
1057  management and PARAM_* handling
1058
1059
1060 === openkim-api-v1.1.0 ========== 12Jul2012 ====================================
1061
1062
1063 * Documentation updates
1064
1065 * Introduced the use of THIS_FILE_NAME in Fortran examples instead of __FILE__.
1066  This allows for easily setting the value of THIS_FILE_NAME to something
1067  appropriate (short) when the default preprocessor value of __FILE__ is longer
1068  that 132 characters (the max line length for Fortran)
1069
1070 * Changed KIM standard time unit from fs' to ps' to be consistent with LAMMPS
1071  metal' unit system
1072
1073 * Changed KIM_COMPUTE and KIM_NOT_COMPUTE to KIM_COMPUTE_TRUE and
1074  KIM_COMPUTE_FALSE, respectively
1075
1076 * Removed KIM_API_MAX_NEIGHBORS; the api no longer puts any restriction on the
1077  number of neighbors for an atom
1078
1079 * Updated api and examples to always return' with an error code instead of
1080  exit' or stop'. This allows the Test to handle errors and is a better
1081  convention for error handling
1082
1083 * Added KIM_STATUS_MODEL_UNSUPPORTED_CONFIGURATION for cases where a
1084  configuration is identified at run time as unsupported
1085
1086 * Removed requirement for a trailing /' in environment variables (such as
1087  $KIM_DIR) 1088 1089 * Added make warning if make' is invoked from a Model directory when static 1090 linking is being used. 1091 1092 * Added make examples-force' target 1093 1094 * make examples' only copies files; it no longer also compiles everything 1095 1096 * Changed all call-back interfaces (model_init, model_reinit, model_compute, 1097 model_destroy) to be consistent: integer functions (in Fortran speak). Also 1098 updated examples and templates to conform to this new interface. 1099 1100 * Added get_model_partcl_typs() and get_test_partcl_type() service routines 1101 Removed get_partcl_types() routine. 1102 1103 * Added ability of a Model/Model Driver to set its particle type codes at 1104 runtime 1105 1106 * Added support for .kimignore files in MODELS, MODEL_DRIVERS, and TESTS 1107 directories 1108 1109 * Added Temperature' to standard.kim for "temperature dependent" Models 1110 1111 * New Model Driver interface supports reading from any number of files (not 1112 strings) 1113 1114 * Support for 001-999 particle types in Model Drivers 1115 1116 * Use$(strip ) function to avoid difficult trailing space problem in make files
1117
1118 * Rearranged and simplify compiler settings files
1119  (KIM_API/*_compiler_settings.mk)
1120
1121 * Changed CPPLIBFLAG to LINKLIBFLAG in Make files to better represent its use
1122
1123 * Many improvements to Make-system portability
1124
1125 * Carriage returns are now striped from kim and parameter files during Make
1126
1127 * Improvements to the vc_forces_numer_deriv verification check
1128
1129 * Bug fixes for KIM_API_init() matching
1130
1131 * Significant clean-up/rearrangement of core api code
1132
1133
1134 === openkim-api-v1.0.1 ========== 25Feb2012 ====================================
1135
1136
1137 * Bug fix to ex_model_Ne_P_fastLJ
1138
1139 * Bug fix to ex_model_Al_PF_ErcolessiAdams (and associated template file)
1140
1141 * Documentation updates
1142
1143
1144 === openkim-api-v1.0.0 ========== 22Feb2012 ====================================
1145
1146
1147 * Moved all examples to EXAMPLES directory and added make examples' target.
1148
1149 * Renamed all example Model Drivers, Models, and Tests. Now have ex_' prefix.
1150
1151 * Renamed nearly all API functions to improve readability and comprehension.
1152
1153 * Changed KIM_API_get_half_neigh and KIM_API_get_full_neigh to just
1154  KIM_API_get_neigh.
1155
1156 * Total re-work of unit handling for the API.
1157
1158 * Added KIM_API_model_info() function for Tests to use for discovering what a
1159  Model supports.
1160
1161 * Added KIM_API_getm_* and KIM_API_setm_* routines to get/set multiple arguments
1162  in one function call.
1163
1164 * Added KIM_API_sting_init() for use by Tests that generate their KIM descriptor
1165  file "on-the-fly".
1166
1167 * Added process_dEdr and process_dE2dr2 approach for calculating general
1168  properties. Currently automatic support for virial', particleVirial', and
1169  hessian' is available.
1170
1171 * Added "unsymmetric half neighbor lists" (numberContributingParticles).
1172
1173 * Added model/test buffers for use by Model and Test, respectively.
1174
1175 * Improvements in dynamic linking setup.
1176
1177 * Examples additions, improvements, and bug fixes.
1178
1179 * Bug fixes.
1180
1181
1182 === openkim-api-v0.2.0 ========== 15Sep2011 ====================================
1183
1184
1185 * Updated documentation
1186
1187 * Added KIM_API_report_error() service function and updated all examples
1188  and templates to use this function.
1189
1190 * Added KIMstatus.h which contains definitions of KIM status codes.
1191
1192 * Added KIM_API_status_msg() service routine to return a string describing a
1193  given status code.
1194
1195 * Updated messages printed to kim.log file to be more informative.
1196
1197 * Model KIM descriptor files are now incorporated into the Model's binary
1198  library file. This means that the file is no longer required at run time and
1199  that the Model must be recompiled after changes to the descriptor file.
1200
1201 * Added Model Driver Templates
1202
1203 * Added two Model Drivers and four Models based on the Model Drivers
1204
1205 * Removed example model_Ar_P_MMorse in favor of the Morse Driver and its Models
1206
1207 * Added support for Model Drivers
1208
1209 * Bug fixes
1210
1211
1212 === openkim-api-v0.1.2 ========== 22Aug2011 ====================================
1213
1214
1215 * Fixed a number of bugs in the examples related to running on 64bit machines
1216
1217 * Fixed a bug in kim_api_get_nbc_method_f() related to running on 64bit
1218  machines
1219
1220
1221 === openkim-api-v0.1.1 ========== 16Aug2011 ====================================
1222
1223
1224 * Fixed memory handling bug associated with the service functions
1225  KIM_API_get_listAtomTypes()
1226  KIM_API_get_listParams()
1227  KIM_API_get_listFreeParams()
1228  KIM_API_get_listFixedParams()
1229  KIM_API_get_NBC_method()
1230
1231 * Fixed bug in test_**_free_cluster.F90
1232
1233 * Renamed README.git' to README_GIT' to avoid confusion with the
1234  git convention that the extension .git' refers to a bare repository
1235
1236
1237 === openkim-api-v0.1.0 ========== 08Aug2011 ====================================
1238
1239
1240 * Added TEMPLATE files to help users create their own KIM Models.
1241
1242 * Added a number of example Models and Tests to help users understand how to
1243  implement their own openkim-api compliant codes.
1244
1245 * Added support for ATOM/PARTICLE types
1246
1247 * Added support for Models to publish their parameters
1248
1249 * Added support for Models to define a `reinit' function for use when their
1250  parameters are changed by a Test.
1251
1252 * Improved the Makefile system in general (although, more needs to be done)
1253
1254 * Added support for neighbor list and boundary conditions (NBC)
1255
1256 * Added support for dynamic linking
1257
1258 * Updated documentation
1259
1260 * Added documentation to the standard.kim file which now describes in detail
1261  the format and content of KIM descriptor files.
1262
1263 * Added README files to every directory. These files provide a short
1264  (hopefully helpful) description of the contents of the directory)
1265
1266
1267 === openkim-api-v0.0.0 =========================================================
1268
1269
1270 The initial release of the openkim-api package. This was first made available
1271 to participants at the Inaugural Openkim Workshop held in San Diego, CA on
1272 Feb. 26-27, 2011.