2 # KIM-API: An API for interatomic models
3 # Copyright (c) 2013--2022, Regents of the University of Minnesota.
10 # SPDX-License-Identifier: LGPL-2.1-or-later
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.
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.
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
28 # Release: This file is part of the kim-api-2.3.0 package.
32 ============================= The KIM API package =============================
34 This file contains instructions for installing the KIM API package.
39 A. System requirements
43 C. Package concepts and operation overview
45 C.2 Collections for Model Drivers (MDs), Portable Models (PMs), and
46 Simulator Models (SMs)
47 C.2.1 The system-collection
48 C.2.2 The user-collection
49 C.2.3 The environment-variable-collection
50 C.2.4 The CWD-collection
53 D. KIM API Installation
54 D.1 Typical build scenario
55 D.2 CMake build options
56 D.2.1 Compiler selection
57 D.2.2 CMAKE_BUILD_TYPE
58 D.2.3 Installation prefix
59 D.2.4 KIM API specific build options
60 D.3 Installing multiple versions
61 D.4 Uninstall the KIM API
63 E. Adding MDs, PMs, and SMs to the collections
64 E.1 Adding MDs, PMs, and SMs to the system-collection
65 E.2 Adding MDs, PMs, and SMs to the user-collection
66 E.3 Adding MDs, PMs, and SMs to the environment-variable-collection
67 E.4 Adding MDs, PMs, and SMs to the CWD-collection
68 E.5 Adding MDs, PMs, and SMs from a local source directory
69 E.6 Manually adding MDs, PMs, and SMs
72 -------------------------------------------------------------------------------
74 A. SYSTEM REQUIREMENTS
77 To install and run the KIM API package you need the following:
79 1. A Unix/Linux/macOS system.
81 2. CMake (3.10 or later).
83 3. GNU compilers (gcc, g++, gfortran) version 4.8.x or higher or the
84 corresponding Intel compilers, version 11.1 or higher. Other compilers may
87 4. (optional) The 'xxd' utility (distributed as part of the vim package).
88 If available, provides faster builds than without.
90 5. wget or curl, sed, grep, tar, uname, etc. (used by the
91 kim-api-collections-management utility).
93 6. Doxygen and Graphviz (for generating the documentation).
95 7. The bash-completion package (for facilitating command-line usage of the
98 8. pkg-config can be used by code needing to link against the kim-api library.
101 -------------------------------------------------------------------------------
103 B. QUICK START: For those who don't like to read and are a bit audacious.
107 $ mkdir build && cd build
108 $ cmake .. -DCMAKE_BUILD_TYPE=Release
113 For more information, see section D.
115 -------------------------------------------------------------------------------
117 C. PACKAGE LAYOUT AND OPERATION OVERVIEW
120 The KIM API package is a system-level library that aims to give computer
121 programmers the ability to write atomistic or molecular simulation programs
122 (Simulators) that can seamlessly interface with implementations of interatomic
123 potentials (Portable Models, PMs), regardless of the programming language in
124 which the codes are written. The KIM API package provides a dedicated Portable
125 Model Interface (PMI) for use by simulators and PMs and referred to as the KIM
126 API/PMI. A PM can include code and parameters all in one. Or, a PM can
127 include just parameters and use a separate Model Driver (MD) library containing
128 the code. There are also Simulator Models (SMs) that only work with a specific
129 simulator. The KIM API package provides a dedicated Simulator Model Interface
130 (SMI) for use by simulators and SMs and referred to as the KIM API/SMI. In
131 addition to the main KIM API library, a small number of associated helper
132 utilities are provided.
136 The KIM API library provides the necessary routines for a Simulator to interact
137 with a PM or SM. It also contains an interface for discovering what MDs, PMs,
138 and SMs are available in the KIM API Collections. MDs, PMs, and SMs are built
139 and linked against the KIM API library, then installed in one of the
140 collections (see below) so that they are available for use with a simulator.
141 Simulators are built and linked against the KIM API library so that they can
142 access and use any of the available PMs and/or SM in the various collections.
144 C.2 COLLECTIONS FOR MODEL DRIVERS (MDs), PORTABLE MODELS (PMs), AND
145 SIMULATOR MODELS (SMs)
147 The KIM API supports four Collections of Items. These are the
148 "system-collection", the "user-collection", the
149 "environment-variable-collection", and the "CWD-collection" as described below.
150 Each collection consists of separate sets of three Item Types: MDs, PMs, and
151 SMs. When the KIM API needs to use a particular MD, PD, or SM, it looks for
152 the item by type and name, first in the CWD-collection, then in the
153 environment-variable-collection, then in the user-collection, and finally in
154 the system-collection. It uses the first match that it finds. Note, it is
155 possible for a PM and its associated MD to be located in different collections.
156 The search for each is a separate and independent procedure.
158 See also the documentation for the Collections Interface (c++:
159 KIM::Collections; c: KIM_Collections; and Fortran: kim_collections_module).
161 C.2.1 THE SYSTEM-COLLECTION
163 The system-collection is a collection of MDs, PMs, and SMs that are available
164 to all simulators that use the KIM API library. By default, this collection is
165 located in the same subdirectory as the KIM API library. (See also the
166 "KIM_API_SYSTEM_*_DIR" build options in section D.2.4, below.)
168 MDs, PMs, and SMs may be built and installed to the system-collection at
169 anytime after the KIM API has been built and installed.
171 C.2.2 THE USER-COLLECTION
173 The user-collection is a collection of MDs, PMs, and SMs that are available
174 only to the user who owns the process for the simulator that uses the KIM API
175 library. This collection is located in subdirectories that are specified by a
176 configuration file. The user-collection may be populated with MDs, PMs, and
177 SMs after the KIM API has been built and installed.
179 The configuration file is named "${HOME}/.kim-api/<kim-api-uid>/config" by
180 default, where <kim-api-uid> is a unique identifier for the particular
181 installation of the kim-api being used (this allows multiple, independent,
182 installations on a single machine). Here "${HOME}" is the user's home
183 directory. (See item D below for build options controlling this default file
184 name.) If the "KIM_API_CONFIGURATION_FILE" environment variable is set, its
185 value (interpreted as an absolute file name) will supersede the default
186 location and name of the configuration file. For example, the following
187 commands will instruct the KIM API library to use a file named "kim-config" in
188 the /my-kim-stuff folder
190 $ export KIM_API_CONFIGURATION_FILE=/my-kim-stuff/kim-config
192 If the configuration file does not exist, the KIM API library will create it
193 with a default configuration specifying that the user-collection files are
194 stored in "${HOME}/.kim-api/<kim-api-uid>/model-drivers/",
195 "${HOME}/.kim-api/<kim-api-uid>/portable-models/", and
196 "${HOME}/.kim-api/<kim-api-uid>/simulator-models/". More generally, the values
197 in the configuration file may contain colon ':' (on Windows: semi-colon ';')
198 separated lists of fully-qualified directory names (starting, strictly, with
199 '/', '~/' or a root drive letter like 'C:/'). (See item D below for build
200 options controlling these defaults.)
202 C.2.3 THE ENVIRONMENT-VARIABLE-COLLECTION
204 The environment-variable-collection is a collection of MDs, PMs, and SMs that
205 are specified by the run-time environment of the process for the simulator that
206 uses the KIM API library. The locations of this collection are specified by
207 the environment variables "KIM_API_MODEL_DRIVERS_DIR",
208 "KIM_API_PORTABLE_MODELS_DIR", and "KIM_API_SIMULATOR_MODELS_DIR". These
209 variables should contain colon ':' (on Windows: semi-colon ';') separated lists
210 of absolute directory names where the collection MDs, PMs, and SMs, respectively,
211 are located. (For example, in bash you could execute the command
213 $ export KIM_API_PORTABLE_MODELS_DIR=/my-kim-stuff/models-i-am-developing:/my-kim-stuff/misc-portable-models
215 to have the KIM API look for PMs in /my-kim-stuff/models-i-am-developing first
216 and then look in /my-kim-stuff/misc-portable-models. (Similarly for MDs and
217 SMs.) The environment-variable-collection may be populated with MDs, PMs, and
218 SMs after the KIM API has been built and installed.
220 C.2.4 THE CWD-COLLECTION
222 The CWD-collection is a collection of MDs, PMs, SMs that are available to a
223 simulator at run-time. The collection is located in the simulator process's
224 current working directory (CWD). The CWD-collection may be populated with MDs,
225 PMs, and SMs after the KIM API has been built and installed.
229 The KIM API package also includes a utility for managing the MDs, PMs, and SMs
230 contained in the various collections and for managing the configuration file.
231 This utility is called "kim-api-collections-management". The KIM API package
232 installs bash completion scripts that are designed to work with the
233 "bash-completion" package (https://github.com/scop/bash-completion). When
234 "bash-completion" is installed and activated on the system, tab-completions for
235 the collections management utility should be automatically loaded and available
238 In addition, when the KIM API package is installed to a "Local (non-global)"
239 (see D below) directory, the package also installs the "kim-api-activate" and
240 "kim-api-deactivate" scripts. The activate script adds the utilities to the
241 executable PATH, adds the KIM API library to the PKG_CONFIG_PATH so that the
242 pkg-config utility can find it, and loads bash tab-completion support for the
243 collections management utility. The deactivate script removes what the
244 activate script added.
247 -------------------------------------------------------------------------------
249 D. KIM API INSTALLATION
251 D.1 Typical Build Scenario
253 Here, the typical KIM API build and install process is detailed and the
254 system-collection is populated with the example MDs, PMs, and SMs, as well as a
255 single PM and its associated MD, both from openkim.org. Additionally, one of
256 the example simulators is copied to the user's home directory and used to test
257 the KIM API. The KIM API package uses the CMake build system. See the CMake
258 documentation (https://cmake.org/cmake/help/v3.10/) for help with CMake
259 settings. For some common CMake settings and KIM API specific settings, see
262 The commands given below are for the bash shell.
264 By default packages are installed to the Global prefix directory "/usr/local".
265 Here we assume that "/usr/local/bin" is included as part of the system's
266 standard PATH setting.
268 First, we will create a working space and obtain the source package
270 $ export WORKSPACE="${HOME}/kim-api-workspace"
271 $ mkdir "${WORKSPACE}"
273 $ wget https://s3.openkim.org/kim-api/kim-api-X.Y.Z.txz # replace X, Y, and Z with the current version numbers
274 $ tar Jxvf kim-api-X.Y.Z.txz
277 We will set an environment variable to point the the KIM API source.
279 $ export KIM_API_SOURCE="${WORKSPACE}/kim-api-X.Y.Z" # replace X, Y, and Z with the current version numbers
281 Next the configuration and build process begins. (Note: lines beginning with
282 "$", without leading whitespace, in this file are extracted and used in the KIM
283 API automated Continuous-Integration (CI) testing framework.)
288 $ cmake ${KIM_API_SOURCE} -DCMAKE_BUILD_TYPE=Release
291 If you want, build the documentation.
295 If you want, before installing the package, you can run the tests.
299 Now, install the package (and docs, if built).
302 $ sudo ldconfig # All linux systems should do this; on Redhat-like systems you may need to first add /usr/local/lib to /etc/ld.so.conf
303 $ cp -r "${KIM_API_SOURCE}/examples/simulators/utility_forces_numer_deriv" "${WORKSPACE}/"
306 If you want, you can now delete the source and build tree. However, you may
307 also want to preserve the "install_manifest.txt" file which would be needed for
308 uninstalling the KIM API package (see D.4 below).
310 $ cp "${WORKSPACE}/build/install_manifest.txt" "${WORKSPACE}/install_manifest.txt"
311 $ rm -r "${WORKSPACE}/build
313 Now, we can build the simulator using the KIM API library that we have just
316 $ cd utility_forces_numer_deriv
322 Try it with one of the example models:
324 $ printf "ex_model_Ar_P_LJ" | ./utility_forces_numer_deriv
326 Next, we can try it with a model installed from https://openkim.org:
328 $ kim-api-collections-management install system --sudo EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002
329 $ printf "EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002" | ./utility_forces_numer_deriv
331 Congratulations, you have now successfully installed the KIM API. If you would
332 like to learn more about the KIM API, read the documentation in the docs
333 directory (/usr/local/share/doc/kim-api).
335 If you would like to install the latest release of all models from
336 https://openkim.org, you can do:
338 $ kim-api-collections-management install system --sudo OpenKIM
340 D.2 CMAKE BUILD OPTIONS
342 The KIM API defines a number of specific build options which are detailed in
343 this section. But first, some notes about a few important standard CMake
346 D.2.1 COMPILER SELECTION
348 By default CMake will search for appropriate compilers available on your
349 system. Generally, it selects reasonable choices. However, if you wish to
350 force CMake to use specific compilers, you can do so with environment variables
351 set on the command line. For example, suppose you have the latest GNU Compiler
352 Collection (GCC) version X installed with the compilers named 'gcc-X', 'g++-X',
353 and 'gfortran-X', for the C, C++, and Fortran compilers, respectively. Then,
354 to force CMake to use these compilers, replace the command (from above)
356 $ cmake .. -DCMAKE_BUILD_TYPE=Release
360 $ CC=gcc-X CXX=g++-X FC=gfortran-X cmake .. -DCMAKE_BUILD_TYPE=Release
362 D.2.2 CMAKE_BUILD_TYPE
364 CMake defines the option CMAKE_BUILD_TYPE which can be set to "Debug",
365 "Release", "RelWithDebInfo", "MinSizeRel", or it can be empty. (See the CMake
366 documentation for more details.) By default CMAKE_BUILD_TYPE is empty. In
367 short, while developing code or debugging, the value of "Debug" or
368 "RelWithDebInfo" should be used. When building for production runs one of the
369 other values should be used.
371 D.2.3 INSTALLATION PREFIX
373 Here and below, all paths or filepaths must be specified in a format
374 appropriate for the OS (windows or linux). Windows paths are of the form
375 C:\dir1\dir2 (forward slashes may be used instead to avoid escaping issues:
376 C:/dir1/dir2) and linux paths are of the form /dir1/dir2.
378 By default CMake installs the KIM API package under the Global prefix
379 "/usr/local". This is referred to as a "Global" (or system-wide) installation.
380 It is available to all users of the system. (Other "Global" prefix values are
381 "/" and "/usr".) However, such installations require root user permissions (as
382 implied by the use of the "sudo" command above). If you do not have root user
383 permission and/or do not want to install the KIM API to the global location,
384 you can change where CMake installs the KIM API by replacing the command (from
387 $ cmake .. -DCMAKE_BUILD_TYPE=Release
391 $ cmake .. -DCMAKE_INSTALL_PREFIX="/install/prefix/path" -DCMAKE_BUILD_TYPE=Release
393 where "/install/prefix/path" should be replaced with your desired prefix. For
394 example, to install the KIM API in the "local" subdirectory of your home
395 directory, use "${HOME}/local". When installed in such a directory, the user
396 may employ the "kim-api-activate" utility to setup the PATH and bash
397 completions. For example:
399 $ source ${HOME}/local/bin/kim-api-activate
401 D.2.4 KIM API SPECIFIC BUILD OPTIONS
403 The KIM API defines two additional regular build options and additional
406 * KIM_API_LOG_MAXIMUM_LEVEL (="DEBUG" if CMAKE_BUILD_TYPE is "Debug", otherwise
407 ="INFORMATION") This option takes one of the following six values "SILENT",
408 "FATAL", "ERROR", "WARNING", "INFORMATION", "DEBUG". This value controls, at
409 compile-time, which type of log messages can be printed to the "kim.log"
412 * KIM_API_BUILD_EXAMPLES (=ON) When ON CMake will build the example MDs, PMs,
413 SMs and Simulators. NOTE: this option may be removed/changed in future
414 releases when the examples are incorporated into the documentation.
416 Additionally, the KIM API defines the following advanced build options.
418 * KIM_API_PROJECT_NAME (="kim-api") This value controls the naming of many
419 aspects of the package build. Generally this should not be changed. It can
420 be used to build and install, on the same machine, two different copies
421 (typically different versions) of the package.
423 * KIM_API_ENABLE_SANITIZE (=OFF) When ON this enables the AddressSanitizer
424 library for detecting memory corruption bugs.
426 * KIM_API_ENABLE_COVERAGE (=OFF) When ON this enables gcov code coverage.
428 * KIM_API_CONFIGURATION_TIMESTAMP (=<utc-time-of-cmake-configuration>) This is
429 used as part of the <kim-api-uid> universal ID for the kim-api installation.
431 * KIM_API_CMAKE_C_COMPILER (="${CMAKE_C_COMPILER}") This value is recorded and
432 used after installation for compilation of items (MDs, PMs, SMs, etc.) to
433 ensure binary compatibility with the installed KIM API.
435 * KIM_API_CMAKE_CXX_COMPILER (="${CMAKE_CXX_COMPILER}") This value is recorded
436 and used after installation for compilation of items (MDs, PMs, SMs, etc.)
437 to ensure binary compatibility with the installed KIM API.
439 * KIM_API_CMAKE_Fortran_COMPILER (="${CMAKE_Fortran_COMPILER}") This value is
440 recorded and used after installation for compilation of items (MDs, PMs, SMs,
441 etc.) to ensure binary compatibility with the installed KIM API.
443 * KIM_API_USER_CONFIGURATION_FILE (=".${PROJECT_NAME}/config") This value
444 determines the default name of the KIM API user configuration file. If the
445 value corresponds to a relative path (does not start with "/"), then it is
446 interpreted as relative to the user's home directory "${HOME}".
448 * KIM_API_USER_MODEL_DRIVERS_DIR_DEFAULT
449 (="~/.${PROJECT_NAME}/<kim-api-uid>/model-drivers") This value specifies the
450 default colon ':' (semicolon ';' on windows) separated list of the MD
451 directory locations for the user collection.
453 * KIM_API_USER_PORTABLE_MODELS_DIR_DEFAULT
454 (="~/.${PROJECT_NAME}/<kim-api-uid>/portable-drivers") This value specifies
455 the default colon ':' (semicolon ';' on windows) separated list of the PM
456 directory locations for the user collection.
458 * KIM_API_USER_SIMULATOR_MODELS_DIR_DEFAULT
459 (="~/.${PROJECT_NAME}/<kim-api-uid>/simulator-models") This value specifies
460 the default colon ':' (semicolon ';' on windows) separated list of the SM
461 directory locations for the user collection.
463 * KIM_API_SYSTEM_MODEL_DRIVERS_DIR
464 (="${CMAKE_INSTALL_FULL_LIBDIR}/${PROJECT_NAME}/model-drivers") This value
465 specifies a colon ':' (semicolon ';' on windows) separated list of the MD
466 directory locations in the system collection. If the value starts with a
467 colon (semicolon on windows), cmake will update it by prepending the default
470 * KIM_API_SYSTEM_PORTABLE_MODELS_DIR
471 (="${CMAKE_INSTALL_FULL_LIBDIR}/${PROJECT_NAME}/portable-models") This value
472 specifies a colon ':' (semicolon ';' on windows) separated list of the PM
473 directory locations in the system collection. If the value starts with a
474 colon (semicolon on windows), cmake will update it by prepending the default
477 * KIM_API_SYSTEM_SIMULATOR_MODELS_DIR
478 (="${CMAKE_INSTALL_FULL_LIBDIR}/${PROJECT_NAME}/simulator-models") This value
479 specifies a colon ':' (semicolon ';' on windows) separated list of the SM
480 directory locations in the system collection. If the value starts with a
481 colon (semicolon on windows), cmake will update it by prepending the default
484 D.3 Installing multiple versions
486 On linux and macOS systems if you intend to install multiple versions of the
487 KIM API using the same installation prefix
488 ("-DCMAKE_INSTALL_PREFIX=/install/prefix/path" argument to cmake) you must take
489 care that the installations do not overwrite each other. If you intend to
490 install multiple versions using the same prefix you must use the
491 "-DKIM_API_PROJECT_NAME=project-name" argument (See D.2.4 above) to cmake and
492 use a unique value (any string without whitespace or control characters is
493 valid) for each installation.
495 Full support for the "-DKIM_API_PROJECT_NAME" argument, as described here, was
496 first available in v2.0.2. For example, suppose the current version of the KIM
497 API were v3.2.1, and you want to also install KIM API v3.0.0, and v2.1.1.
498 Then, you would configure each version as follows:
502 $ cmake .. [additional args] # use default ("kim-api") for current version.
506 $ cmake .. -DKIM_API_PROJECT_NAME=kim-api3.0 [additional args]
510 $ cmake .. -DKIM_API_PROJECT_NAME=kim-api2.1 [additional args]
512 D.4 Uninstall the KIM API
514 When the KIM API package is installed, CMake creates a file in the build tree
515 named "install_manifest.txt". For the above commands this file would be
516 located at "${HOME}/kim-api-X.Y.Z/build/install_manifest.txt". The manifest
517 file contains the absolute file name of every file installed as part of the KIM
518 API package. The contents of the install_manifest.txt file can be used to
519 remove these files and, thus, uninstall the KIM API package. Thus, the
520 install_manifest.txt file should be saved for later use, if necessary.
522 For example, the following commands could be used to uninstall the KIM API
523 package (assuming the "install_manifest.txt" file is located in your home
527 $ while read line || test -n "${line}"; do sudo rm -f "${line}"; done < install_manifest.txt
529 A more sophisticated set of commands could also remove any empty subdirectories
530 left behind by this process.
532 It may also be desirable to remove the user configuration file and user
533 collection directories.
535 $ rm -rf "${HOME}/.kim-api"
538 -------------------------------------------------------------------------------
540 E. ADDING MDs, PMs, and SMs TO THE COLLECTIONS
543 Here we describe how to add MDs, PMs, and SMs to the system-collection,
544 user-collection, environment-variable-collection, and the CWD-collection.
546 E.1 ADDING MDs, PMs, and SMs TO THE SYSTEM-COLLECTION
548 Once you have the KIM API installed, it is easy to add additional MDs, PMs, and
549 SMs to the system-collection.
553 $ kim-api-collections-management install system --sudo Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_003
554 $ kim-api-collections-management install system --sudo Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000
556 The kim-api-collections-management utility automatically installs the necessary
557 MD too. You can see the items in the various collections by executing the
560 $ kim-api-collections-management list
562 Now we can test the newly installed PM.
564 $ cd "${WORKSPACE}/utility_forces_numer_deriv/build" # we'll assume this is already built
565 $ printf "Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_003" | ./utility_forces_numer_deriv
567 E.2 ADDING MDs, PMs, and SMs TO THE USER-COLLECTION
569 Adding MDs, PSs, and SMs to the user-collection is similar.
573 $ kim-api-collections-management install user LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_003
574 $ kim-api-collections-management install user Sim_LAMMPS_AGNI_BotuBatraChapman_2017_Al__SM_666183636896_000
575 $ kim-api-collections-management list
576 $ cd "${WORKSPACE}/utility_forces_numer_deriv/build" # we'll assume this is already built
577 $ printf "LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_003" | ./utility_forces_numer_deriv
579 E.3 ADDING MDs, PMs, and SMs TO THE ENVIRONMENT-VARIABLE-COLLECTION
581 Adding MDs, PMs, and SMs to the environment-variable-collection is similar.
585 $ mkdir -p "${WORKSPACE}/my-env-collection/model-drivers"
586 $ export KIM_API_MODEL_DRIVERS_DIR="${WORKSPACE}/my-env-collection/model-drivers"
587 $ mkdir -p "${WORKSPACE}/my-env-collection/portable-models"
588 $ export KIM_API_PORTABLE_MODELS_DIR="${WORKSPACE}/my-env-collection/portable-models"
589 $ mkdir -p "${WORKSPACE}/my-env-collection/simulator-models"
590 $ export KIM_API_SIMULATOR_MODELS_DIR="${WORKSPACE}/my-env-collection/simulator-models"
591 $ kim-api-collections-management install environment Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cu__MO_151002396060_003
592 $ kim-api-collections-management install environment Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_000
593 $ kim-api-collections-management list
594 $ cd "${WORKSPACE}/utility_forces_numer_deriv/build" # we'll assume this is already built
595 $ printf "Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cu__MO_151002396060_003" | ./utility_forces_numer_deriv
597 E.4 ADDING MDs, PMs, and SMs TO THE CWD-COLLECTION
599 Adding MDs, PMs, and SMs to the CWD-collection is, again, similar.
603 $ kim-api-collections-management install CWD Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002
604 $ kim-api-collections-management install CWD Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_000
605 $ kim-api-collections-management list
606 $ printf "Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002" | "${WORKSPACE}/utility_forces_numer_deriv/build/utility_forces_numer_deriv" # we'll assume this is already built
608 E.5 Adding MDs, PMs, and SMs from a local source directory
610 The kim-api-collections-management utility allows for the installation of items
611 from a directory on the local file system. This is useful if you are
612 developing an item or do not have network access to openkim.org, but already
613 have the source code downloaded. We'll assume that the item's source code
614 (including the CMakeLists.txt file, parameter files, etc) you want to install
615 are in directory "${WORKSPACE}/item-source". Then you simply provide this
616 directory name instead of the item name.
618 $ kim-api-collections-management install user "${WORKSPACE}/item-source"
620 E.6 Manually adding MDs, PMs, and SMs
622 If necessary a MD, PM, or SM may be manually built and installed. We'll assume
623 the item's source code is in the current directory
627 $ cmake .. -DKIM_API_INSTALL_COLLECTION=SYSTEM
631 The KIM_API_INSTALL_COLLECTION variable can also take values USER and
634 *******************************************************************************
638 Support is always available by posting questions with all relevant information
641 <https://matsci.org/openkim>
643 Members of the OpenKIM development team actively monitor this forum and
644 will do their best to respond to questions in a timely fashion.
646 *******************************************************************************
