├── .gitignore ├── BuildInfo.wl ├── ContentCache.mx ├── DeploymentInfo.m ├── README.md ├── SiteConfig.wl ├── content ├── favicon-16x16.png ├── favicon-32x32.png ├── img │ ├── 11-3313247468270440649.png │ ├── 115errors-611550152511888119.png │ ├── 12-1688074291526202115.png │ ├── 12-5159485901130549445.png │ ├── 12-5405623299749968708.png │ ├── 12-6383125132510836538.png │ ├── 122documentation-5159485901130549445.png │ ├── 123keyboardaliasesandspecialcharacters-5405623299749968708.png │ ├── 123keyboardaliasesandspecialcharacters-6383125132510836538.png │ ├── 13-1023592594887039088.png │ ├── 13-102598221790460311.png │ ├── 13-1037528491266790692.png │ ├── 13-1278064344411680398.png │ ├── 13-1767576396938451259.png │ ├── 13-2160315400703055653.png │ ├── 13-27440736798507524.png │ ├── 13-2951848453403160234.png │ ├── 13-3371394493544641033.png │ ├── 13-3511084842032277539.png │ ├── 13-3570932775112242561.png │ ├── 13-3688944527199105108.png │ ├── 13-3713184338581812656.png │ ├── 13-3735483042630984156.png │ ├── 13-4513164947294324238.png │ ├── 13-4764193930231960186.png │ ├── 13-4776971268818325606.png │ ├── 13-4856433709491691837.png │ ├── 13-4963816391501253228.png │ ├── 13-5031790952252282029.png │ ├── 13-5183532094724107249.png │ ├── 13-5260013713964025253.png │ ├── 13-5456555609594511692.png │ ├── 13-5464850248744285665.png │ ├── 13-5646297479297114505.png │ ├── 13-5848364162849435254.png │ ├── 13-5859374809465439520.png │ ├── 13-6681674425728526979.png │ ├── 13-6896806014464856131.png │ ├── 13-7031334226066909995.png │ ├── 13-7135908203198493178.png │ ├── 13-7279477836414445162.png │ ├── 13-7593402898594521775.png │ ├── 13-8022704842149014745.png │ ├── 13-8072267191633938527.png │ ├── 13-864668289591505269.png │ ├── 13-8826648132354525971.png │ ├── 13-8855904715395174455.png │ ├── 13-969833352094348869.png │ ├── 13-995204871575620383.png │ ├── 132symbolicalgebra-1278064344411680398.png │ ├── 132symbolicalgebra-4856433709491691837.png │ ├── 132symbolicalgebra-4963816391501253228.png │ ├── 133calculus-2798343428087035764.png │ ├── 133calculus-5848364162849435254.png │ ├── 133calculus-5859374809465439520.png │ ├── 133calculus-6246138609363623203.png │ ├── 134builtindataandunits-1623103641045896793.png │ ├── 134builtindataandunits-3735483042630984156.png │ ├── 134builtindataandunits-5464850248744285665.png │ ├── 134builtindataandunits-7593402898594521775.png │ ├── 134builtindataandunits-864668289591505269.png │ ├── 21-1709303150763371217.png │ ├── 21-1722784371355657163.png │ ├── 21-1760282929081317088.png │ ├── 21-2242955263637576379.png │ ├── 21-2582507560232164189.png │ ├── 21-3675499559684164904.png │ ├── 21-3692143705990288316.png │ ├── 21-3746347517276191002.png │ ├── 21-4320265213233087576.png │ ├── 21-4454967654715330391.png │ ├── 21-4910082451528274266.png │ ├── 21-5351566995130891547.png │ ├── 21-5408027383975409113.png │ ├── 21-613264738046767344.png │ ├── 21-649432503142289867.png │ ├── 21-6663125985827735989.png │ ├── 21-6795375748047348788.png │ ├── 21-7026757674080903183.png │ ├── 21-7468015508976701203.png │ ├── 21-7706351181004478065.png │ ├── 21-8170670331652490370.png │ ├── 21-8172745357234148820.png │ ├── 2112errorhandling-6070949172998910373.png │ ├── 2112errorhandling-6809837667784981244.png │ ├── 211symbolsandexpressions-7059428318388094490.png │ ├── 212expressionsstructure-3292976767487415699.png │ ├── 212expressionsstructure-8617515708092443925.png │ ├── 215functions-1722784371355657163.png │ ├── 215functions-1760282929081317088.png │ ├── 215functions-649432503142289867.png │ ├── 215functions-6795375748047348788.png │ ├── 215functions-7026757674080903183.png │ ├── 215functions-7706351181004478065.png │ ├── 216contexts-7468015508976701203.png │ ├── 22-1114857042421127565.png │ ├── 22-1131873469982841262.png │ ├── 22-1348963780000788127.png │ ├── 22-1383702410993826304.png │ ├── 22-2270667353347243618.png │ ├── 22-2463392914657171378.png │ ├── 22-2781982858912025980.png │ ├── 22-2797206139365313108.png │ ├── 22-3037897936210855976.png │ ├── 22-3086354690352550579.png │ ├── 22-3154713215007475231.png │ ├── 22-333367112565904913.png │ ├── 22-3841721997576765643.png │ ├── 22-3911689400241820706.png │ ├── 22-3950594597190533933.png │ ├── 22-395271241287311702.png │ ├── 22-3974473653961945538.png │ ├── 22-4331124232957805111.png │ ├── 22-4737251508472738868.png │ ├── 22-4783366720916156075.png │ ├── 22-4823551658722428068.png │ ├── 22-4855681135816685350.png │ ├── 22-4939794383627769131.png │ ├── 22-4991518592214860267.png │ ├── 22-5092333917311493067.png │ ├── 22-524780254544371368.png │ ├── 22-5388265198911020986.png │ ├── 22-5451681266245674562.png │ ├── 22-5509702874528235278.png │ ├── 22-5574092216230116245.png │ ├── 22-5678734961258451771.png │ ├── 22-5986014195479156880.png │ ├── 22-6000845343406865510.png │ ├── 22-612737366913310971.png │ ├── 22-6197124947707195918.png │ ├── 22-671211221228907509.png │ ├── 22-6848720549811875181.png │ ├── 22-7244818211856538291.png │ ├── 22-7326022483212805039.png │ ├── 22-7457865169315486083.png │ ├── 22-7554777481255894278.png │ ├── 22-7671711646045324051.png │ ├── 22-7860618826219449006.png │ ├── 22-7899734745879872875.png │ ├── 22-8255594840969041608.png │ ├── 22-8507675721582783082.png │ ├── 22-873404383870698890.png │ ├── 22-8871422904547814990.png │ ├── 22-9001538133314045945.png │ ├── 22-901697867635371312.png │ ├── 22-9124020099798135891.png │ ├── 22-9203543330558690139.png │ ├── 22-96816251163000789.png │ ├── 222dynamic-2381226532866321571.png │ ├── 222dynamic-3600955783346224363.png │ ├── 222dynamic-3801747813210570362.png │ ├── 222dynamic-8291210888907479400.png │ ├── 222dynamic-8464373383437301006.png │ ├── 225thefrontend-1131873469982841262.png │ ├── 225thefrontend-3219513531743503804.png │ ├── 225thefrontend-4918419529169561977.png │ ├── 225thefrontend-5146191520937075414.png │ ├── 226compile-7345567143506603576.png │ ├── 226compile-931223256879963949.png │ ├── 23-1237034483645259624.png │ ├── 23-1468420283344945119.png │ ├── 23-1539613407351655567.png │ ├── 23-1822040011122505851.png │ ├── 23-2031280556622007435.png │ ├── 23-2584241647775519822.png │ ├── 23-2741827820454628413.png │ ├── 23-3030685361976493762.png │ ├── 23-3747043155035056144.png │ ├── 23-4434809189540581916.png │ ├── 23-463471582337378389.png │ ├── 23-4882192801311268958.png │ ├── 23-4892882470254506065.png │ ├── 23-4943031955755802123.png │ ├── 23-539493156854353424.png │ ├── 23-5468118257856689382.png │ ├── 23-5736906100322766460.png │ ├── 23-5814771385969442190.png │ ├── 23-6253259551905170089.png │ ├── 23-6577318282343855371.png │ ├── 23-6586763805728018642.png │ ├── 23-7466255935374283148.png │ ├── 23-7518515718458752709.png │ ├── 23-7762893621120136491.png │ ├── 23-7974878992120245803.png │ ├── 23-8116941541411865245.png │ ├── 23-8797637419045844720.png │ ├── 23-9106721915401155694.png │ ├── 233importandreadlist-2584241647775519822.png │ ├── 24-2101793461828607164.png │ ├── 24-3287449732829733262.png │ ├── 24-3772276586742963859.png │ ├── 24-3790712868165053827.png │ ├── 24-4711230888145092901.png │ ├── 24-4967182193891839896.png │ ├── 24-5031638771548097970.png │ ├── 24-5410312031510072809.png │ ├── 24-5467324402590948253.png │ ├── 24-588547064546270495.png │ ├── 24-6253915837061469610.png │ ├── 24-6486010287479323106.png │ ├── 24-6592286703145291220.png │ ├── 24-6708879871255587013.png │ ├── 24-7188863773697757790.png │ ├── 24-7298600359178422764.png │ ├── 24-8599681838666113304.png │ ├── 24-902733499638966594.png │ ├── 251compile-1541471245257336081.png │ ├── 251compile-5113809365852715934.png │ ├── 251compile-6656821290333338907.png │ ├── 251compile-7345567143506603576.png │ ├── 251compile-931223256879963949.png │ ├── 252specialarrays-7323871970862718619.png │ ├── 252specialarrays-7668129619617107787.png │ ├── 312installationbasics-3001995490788476466.png │ ├── 312installationbasics-7671577574912776238.png │ ├── 321installation-3001995490788476466.png │ ├── 321installation-7671577574912776238.png │ ├── 322pacletservers-5296222007074979075.png │ ├── 322pacletservers-7251570539084711450.png │ ├── 342functionpreparation-8579650201645694798.png │ ├── 36-1560325371174196536.png │ ├── 36-5137065355729740508.png │ ├── 36-5560197663506762293.png │ ├── 412internal-635264222018588987.png │ ├── 413frontend-4330817502451337122.png │ ├── 413frontend-6408243860282986610.png │ ├── 413frontend-6899044001331197557.png │ └── 413frontend-732377038742225435.png ├── old │ └── chemical-modeling │ │ ├── atoms │ │ ├── 3.3.1-making-an-atom.md │ │ ├── 3.3.1-making-an-atom.nb │ │ ├── 3.3.2-working-with-atoms.md │ │ └── 3.3.2-working-with-atoms.nb │ │ ├── bonds │ │ ├── 3.4.1-making-a-bond.md │ │ ├── 3.4.1-making-a-bond.nb │ │ ├── 3.4.2-working-with-bonds.md │ │ └── 3.4.2-working-with-bonds.nb │ │ ├── modeling │ │ ├── 3.6.1-molecular-modeling.md │ │ └── 3.6.1-molecular-modeling.nb │ │ ├── molecules │ │ ├── 3.5.1-making-a-molecule.md │ │ ├── 3.5.1-making-a-molecule.nb │ │ ├── 3.5.2-working-with-molecules.md │ │ └── 3.5.2-working-with-molecules.nb │ │ ├── overview │ │ ├── 3.1.1-overview.md │ │ └── 3.1.1-overview.nb │ │ └── systems │ │ ├── 3.2.1-creating-a-system.md │ │ ├── 3.2.1-creating-a-system.nb │ │ ├── 3.2.2-adding-and-removing.md │ │ ├── 3.2.2-adding-and-removing.nb │ │ ├── 3.2.3-editing-a-system.md │ │ └── 3.2.3-editing-a-system.nb ├── pages │ ├── About.md │ ├── About.nb │ ├── Contact.md │ ├── Contact.nb │ ├── toc.md │ └── toc.nb ├── posts │ ├── mathematica-programming │ │ ├── assorted-tricks │ │ │ ├── 2.3.1-trott-strzebonski.md │ │ │ ├── 2.3.1-trott-strzebonski.nb │ │ │ ├── 2.3.2-villegas-gayley.md │ │ │ ├── 2.3.2-villegas-gayley.nb │ │ │ ├── 2.3.3-import-and-readlist.md │ │ │ ├── 2.3.3-import-and-readlist.nb │ │ │ ├── 2.3.4-currentvalue-and-frontendtokens.md │ │ │ ├── 2.3.4-currentvalue-and-frontendtokens.nb │ │ │ ├── 2.3.5-scraping.md │ │ │ ├── 2.3.5-scraping.nb │ │ │ ├── 2.3.6-object-oriented-programming.md │ │ │ └── 2.3.6-object-oriented-programming.nb │ │ ├── code-structure │ │ │ ├── 2.1.1-symbols-and-expressions.md │ │ │ ├── 2.1.1-symbols-and-expressions.nb │ │ │ ├── 2.1.10-scoping-revisited.md │ │ │ ├── 2.1.10-scoping-revisited.nb │ │ │ ├── 2.1.11-flow-control.md │ │ │ ├── 2.1.11-flow-control.nb │ │ │ ├── 2.1.12-error-handling.md │ │ │ ├── 2.1.12-error-handling.nb │ │ │ ├── 2.1.2-expressions-structure.md │ │ │ ├── 2.1.2-expressions-structure.nb │ │ │ ├── 2.1.3-patterns.md │ │ │ ├── 2.1.3-patterns.nb │ │ │ ├── 2.1.4-replacement-patterns.md │ │ │ ├── 2.1.4-replacement-patterns.nb │ │ │ ├── 2.1.5-functions.md │ │ │ ├── 2.1.5-functions.nb │ │ │ ├── 2.1.6-contexts.md │ │ │ ├── 2.1.6-contexts.nb │ │ │ ├── 2.1.7-ownvalues-set-and-setdelayed.md │ │ │ ├── 2.1.7-ownvalues-set-and-setdelayed.nb │ │ │ ├── 2.1.8-function-values.md │ │ │ ├── 2.1.8-function-values.nb │ │ │ ├── 2.1.9-hold-and-evaluation-order.md │ │ │ └── 2.1.9-hold-and-evaluation-order.nb │ │ ├── functional-programming │ │ │ ├── 2.4.1-procedural-programming.md │ │ │ ├── 2.4.1-procedural-programming.nb │ │ │ ├── 2.4.2-table-and-do.md │ │ │ ├── 2.4.2-table-and-do.nb │ │ │ ├── 2.4.3-map-and-scan.md │ │ │ ├── 2.4.3-map-and-scan.nb │ │ │ ├── 2.4.4-nest-and-nestlist.md │ │ │ ├── 2.4.4-nest-and-nestlist.nb │ │ │ ├── 2.4.5-fold-and-foldlist.md │ │ │ ├── 2.4.5-fold-and-foldlist.nb │ │ │ ├── 2.4.6-fixedpoint-and-gradients.md │ │ │ └── 2.4.6-fixedpoint-and-gradients.nb │ │ ├── higher-level-functionality │ │ │ ├── 2.2.1-packages.md │ │ │ ├── 2.2.1-packages.nb │ │ │ ├── 2.2.2-dynamic.md │ │ │ ├── 2.2.2-dynamic.nb │ │ │ ├── 2.2.3-formatting.md │ │ │ ├── 2.2.3-formatting.nb │ │ │ ├── 2.2.4-interfaces.md │ │ │ ├── 2.2.4-interfaces.nb │ │ │ ├── 2.2.5-the-front-end.md │ │ │ ├── 2.2.5-the-front-end.nb │ │ │ ├── 2.2.6-remote-kernels.md │ │ │ └── 2.2.6-remote-kernels.nb │ │ └── performance-tuning │ │ │ ├── 2.5.1-compile.md │ │ │ ├── 2.5.1-compile.nb │ │ │ ├── 2.5.2-special-arrays.md │ │ │ └── 2.5.2-special-arrays.nb │ ├── package-usage-and-development │ │ ├── basics │ │ │ ├── 3.1.1-packages-in-mathematica.md │ │ │ ├── 3.1.1-packages-in-mathematica.nb │ │ │ ├── 3.1.2-paclets.md │ │ │ └── 3.1.2-paclets.nb │ │ ├── higher-level-features │ │ │ ├── 3.4.1-multi-package-paclets.md │ │ │ ├── 3.4.1-multi-package-paclets.nb │ │ │ ├── 3.4.2-function-preparation.md │ │ │ ├── 3.4.2-function-preparation.nb │ │ │ ├── 3.4.3-new-style-packages.md │ │ │ ├── 3.4.3-new-style-packages.nb │ │ │ ├── 3.4.4-special-paclets.md │ │ │ └── 3.4.4-special-paclets.nb │ │ ├── paclet-development │ │ │ ├── 3.3.1-paclet-structure.md │ │ │ ├── 3.3.1-paclet-structure.nb │ │ │ ├── 3.3.2-paclet-development.md │ │ │ ├── 3.3.2-paclet-development.nb │ │ │ ├── 3.3.3-paclet-distribution.md │ │ │ ├── 3.3.3-paclet-distribution.nb │ │ │ ├── 3.3.4-tips-and-tricks copy.md │ │ │ ├── 3.3.4-tips-and-tricks copy.nb │ │ │ ├── 3.3.5-sample-paclets-structures.md │ │ │ └── 3.3.5-sample-paclets-structures.nb │ │ └── paclet-usage │ │ │ ├── 3.2.1-installation.md │ │ │ ├── 3.2.1-installation.nb │ │ │ ├── 3.2.2-paclet-servers.md │ │ │ └── 3.2.2-paclet-servers.nb │ ├── reference-guides │ │ └── undocumented-contexts │ │ │ ├── 4.1.1-overview.md │ │ │ ├── 4.1.1-overview.nb │ │ │ ├── 4.1.2-internal.md │ │ │ ├── 4.1.2-internal.nb │ │ │ ├── 4.1.3-front-end.md │ │ │ ├── 4.1.3-front-end.nb │ │ │ ├── 4.1.4-system-private.md │ │ │ ├── 4.1.4-system-private.nb │ │ │ ├── 4.1.5-language.md │ │ │ ├── 4.1.5-language.nb │ │ │ ├── 4.1.6-general-utilities.md │ │ │ ├── 4.1.6-general-utilities.nb │ │ │ ├── 4.1.7-package.md │ │ │ └── 4.1.7-package.nb │ └── using-mathematica │ │ ├── basics │ │ ├── 1.1.1-types.md │ │ ├── 1.1.1-types.nb │ │ ├── 1.1.2-variables.md │ │ ├── 1.1.2-variables.nb │ │ ├── 1.1.3-functions.md │ │ ├── 1.1.3-functions.nb │ │ ├── 1.1.4-loops-and-scoping.md │ │ ├── 1.1.4-loops-and-scoping.nb │ │ ├── 1.1.5-errors.md │ │ ├── 1.1.5-errors.nb │ │ ├── 1.1.6-clear.md │ │ └── 1.1.6-clear.nb │ │ ├── interface │ │ ├── 1.2.1-function-aliases.md │ │ ├── 1.2.1-function-aliases.nb │ │ ├── 1.2.2-documentation.md │ │ ├── 1.2.2-documentation.nb │ │ ├── 1.2.3-keyboard-aliases-and-special-characters.md │ │ ├── 1.2.3-keyboard-aliases-and-special-characters.nb │ │ ├── 1.2.4-palettes-and-toolbars.md │ │ ├── 1.2.4-palettes-and-toolbars.nb │ │ ├── 1.2.5-styles.md │ │ └── 1.2.5-styles.nb │ │ └── useful-features │ │ ├── 1.3.1-plotting.md │ │ ├── 1.3.1-plotting.nb │ │ ├── 1.3.2-symbolic-algebra.md │ │ ├── 1.3.2-symbolic-algebra.nb │ │ ├── 1.3.3-calculus.md │ │ ├── 1.3.3-calculus.nb │ │ ├── 1.3.4-built-in-data-and-units.md │ │ └── 1.3.4-built-in-data-and-units.nb └── site-icon.png ├── docs ├── authors.html ├── categories.html ├── categories │ ├── assorted-tricks.html │ ├── atoms.html │ ├── basics.html │ ├── bonds.html │ ├── chemical-modeling.html │ ├── code-structure.html │ ├── functional-programming.html │ ├── higher-level-functionality.html │ ├── interface.html │ ├── mathematica-programming.html │ ├── modeling.html │ ├── molecules.html │ ├── overview.html │ ├── package-usage-and-development.html │ ├── performance-tuning.html │ ├── reference-guides.html │ ├── systems.html │ ├── undocumented-contexts.html │ ├── useful-features.html │ └── using-mathematica.html ├── chemical-modeling │ ├── atoms │ │ ├── making-an-atom.html │ │ └── working-with-atoms.html │ ├── bonds │ │ ├── making-a-bond.html │ │ └── working-with-bonds.html │ ├── modeling │ │ ├── modeling.html │ │ └── molecular-modeling.html │ ├── molecules │ │ ├── making-a-molecule.html │ │ └── working-with-molecules.html │ ├── overview │ │ └── intro.html │ └── systems │ │ ├── adding-to-and-removing-from-a-system.html │ │ ├── creating-a-system.html │ │ └── editing-a-system.html ├── favicon-16x16.png ├── favicon-32x32.png ├── img │ ├── 11-3313247468270440649.png │ ├── 115errors-611550152511888119.png │ ├── 12-1688074291526202115.png │ ├── 12-5159485901130549445.png │ ├── 12-5405623299749968708.png │ ├── 12-6383125132510836538.png │ ├── 122documentation-5159485901130549445.png │ ├── 123keyboardaliasesandspecialcharacters-5405623299749968708.png │ ├── 123keyboardaliasesandspecialcharacters-6383125132510836538.png │ ├── 13-1023592594887039088.png │ ├── 13-102598221790460311.png │ ├── 13-1037528491266790692.png │ ├── 13-1278064344411680398.png │ ├── 13-1767576396938451259.png │ ├── 13-2160315400703055653.png │ ├── 13-27440736798507524.png │ ├── 13-2951848453403160234.png │ ├── 13-3371394493544641033.png │ ├── 13-3511084842032277539.png │ ├── 13-3570932775112242561.png │ ├── 13-3688944527199105108.png │ ├── 13-3713184338581812656.png │ ├── 13-3735483042630984156.png │ ├── 13-4513164947294324238.png │ ├── 13-4764193930231960186.png │ ├── 13-4776971268818325606.png │ ├── 13-4856433709491691837.png │ ├── 13-4963816391501253228.png │ ├── 13-5031790952252282029.png │ ├── 13-5183532094724107249.png │ ├── 13-5260013713964025253.png │ ├── 13-5456555609594511692.png │ ├── 13-5464850248744285665.png │ ├── 13-5646297479297114505.png │ ├── 13-5848364162849435254.png │ ├── 13-5859374809465439520.png │ ├── 13-6681674425728526979.png │ ├── 13-6896806014464856131.png │ ├── 13-7031334226066909995.png │ ├── 13-7135908203198493178.png │ ├── 13-7279477836414445162.png │ ├── 13-7593402898594521775.png │ ├── 13-8022704842149014745.png │ ├── 13-8072267191633938527.png │ ├── 13-864668289591505269.png │ ├── 13-8826648132354525971.png │ ├── 13-8855904715395174455.png │ ├── 13-969833352094348869.png │ ├── 13-995204871575620383.png │ ├── 132symbolicalgebra-1278064344411680398.png │ ├── 132symbolicalgebra-4856433709491691837.png │ ├── 132symbolicalgebra-4963816391501253228.png │ ├── 133calculus-2798343428087035764.png │ ├── 133calculus-5848364162849435254.png │ ├── 133calculus-5859374809465439520.png │ ├── 133calculus-6246138609363623203.png │ ├── 134builtindataandunits-1623103641045896793.png │ ├── 134builtindataandunits-3735483042630984156.png │ ├── 134builtindataandunits-5464850248744285665.png │ ├── 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22-9001538133314045945.png │ ├── 22-901697867635371312.png │ ├── 22-9124020099798135891.png │ ├── 22-9203543330558690139.png │ ├── 22-96816251163000789.png │ ├── 222dynamic-2381226532866321571.png │ ├── 222dynamic-3600955783346224363.png │ ├── 222dynamic-3801747813210570362.png │ ├── 222dynamic-8291210888907479400.png │ ├── 222dynamic-8464373383437301006.png │ ├── 225thefrontend-1131873469982841262.png │ ├── 225thefrontend-3219513531743503804.png │ ├── 225thefrontend-4918419529169561977.png │ ├── 225thefrontend-5146191520937075414.png │ ├── 226compile-7345567143506603576.png │ ├── 226compile-931223256879963949.png │ ├── 23-1237034483645259624.png │ ├── 23-1468420283344945119.png │ ├── 23-1539613407351655567.png │ ├── 23-1822040011122505851.png │ ├── 23-2031280556622007435.png │ ├── 23-2584241647775519822.png │ ├── 23-2741827820454628413.png │ ├── 23-3030685361976493762.png │ ├── 23-3747043155035056144.png │ ├── 23-4434809189540581916.png │ ├── 23-463471582337378389.png │ ├── 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│ ├── 24-6592286703145291220.png │ ├── 24-6708879871255587013.png │ ├── 24-7188863773697757790.png │ ├── 24-7298600359178422764.png │ ├── 24-8599681838666113304.png │ ├── 24-902733499638966594.png │ ├── 251compile-1541471245257336081.png │ ├── 251compile-5113809365852715934.png │ ├── 251compile-6656821290333338907.png │ ├── 251compile-7345567143506603576.png │ ├── 251compile-931223256879963949.png │ ├── 252specialarrays-7323871970862718619.png │ ├── 252specialarrays-7668129619617107787.png │ ├── 312installationbasics-3001995490788476466.png │ ├── 312installationbasics-7671577574912776238.png │ ├── 321installation-3001995490788476466.png │ ├── 321installation-7671577574912776238.png │ ├── 322pacletservers-5296222007074979075.png │ ├── 322pacletservers-7251570539084711450.png │ ├── 342functionpreparation-8579650201645694798.png │ ├── 36-1560325371174196536.png │ ├── 36-5137065355729740508.png │ ├── 36-5560197663506762293.png │ ├── 412internal-635264222018588987.png │ ├── 413frontend-4330817502451337122.png │ ├── 413frontend-6408243860282986610.png │ ├── 413frontend-6899044001331197557.png │ └── 413frontend-732377038742225435.png ├── index.html ├── index │ └── rss_feed.xml ├── mathematica-programming │ ├── assorted-tricks │ │ ├── currentvalue-and-frontendtokens.html │ │ ├── import-and-readlist.html │ │ ├── info-scraping.html │ │ ├── object-oriented-programming.html │ │ ├── trottstrzebonski.html │ │ └── villegasgayley.html │ ├── code-structure │ │ ├── contexts.html │ │ ├── error-handling.html │ │ ├── expressions-structure.html │ │ ├── flow-control.html │ │ ├── function-values-and-definition-clearing-.html │ │ ├── functions.html │ │ ├── hold-and-evaluation-order.html │ │ ├── ownvalues-set-and-setdelayed.html │ │ ├── patterns.html │ │ ├── replacement-patterns.html │ │ ├── scoping-revisited.html │ │ └── symbols-and-expressions.html │ ├── functional-programming │ │ ├── fixedpoint-and-gradients.html │ │ ├── fold--foldlist.html │ │ ├── map--scan.html │ │ ├── nest--nestlist.html │ │ ├── procedural-programming.html │ │ └── table--do.html │ ├── higher-level-functionality │ │ ├── dynamic.html │ │ ├── formatting.html │ │ ├── interfaces.html │ │ ├── packages.html │ │ ├── remote-kernels.html │ │ └── the-front-end.html │ └── performance-tuning │ │ ├── compile.html │ │ └── special-array-types.html ├── old │ └── chemical-modeling │ │ ├── atoms │ │ ├── 3.3.1-making-an-atom.md │ │ ├── 3.3.1-making-an-atom.nb │ │ ├── 3.3.2-working-with-atoms.md │ │ └── 3.3.2-working-with-atoms.nb │ │ ├── bonds │ │ ├── 3.4.1-making-a-bond.md │ │ ├── 3.4.1-making-a-bond.nb │ │ ├── 3.4.2-working-with-bonds.md │ │ └── 3.4.2-working-with-bonds.nb │ │ ├── modeling │ │ ├── 3.6.1-molecular-modeling.md │ │ └── 3.6.1-molecular-modeling.nb │ │ ├── molecules │ │ ├── 3.5.1-making-a-molecule.md │ │ ├── 3.5.1-making-a-molecule.nb │ │ ├── 3.5.2-working-with-molecules.md │ │ └── 3.5.2-working-with-molecules.nb │ │ ├── overview │ │ ├── 3.1.1-overview.md │ │ └── 3.1.1-overview.nb │ │ └── systems │ │ ├── 3.2.1-creating-a-system.md │ │ ├── 3.2.1-creating-a-system.nb │ │ ├── 3.2.2-adding-and-removing.md │ │ ├── 3.2.2-adding-and-removing.nb │ │ ├── 3.2.3-editing-a-system.md │ │ └── 3.2.3-editing-a-system.nb ├── package-usage-and-development │ ├── basics │ │ ├── packages-in-mathematica.html │ │ └── paclets.html │ ├── higher-level-features │ │ ├── function-preparation.html │ │ ├── multipackage-paclets.html │ │ ├── newstyle-packages.html │ │ └── special-paclets.html │ ├── paclet-development │ │ ├── paclet-development.html │ │ ├── paclet-distribution.html │ │ ├── pacletinfo-and-paclet-structure.html │ │ ├── sample-paclet-structures.html │ │ └── tips-and-tricks.html │ └── paclet-usage │ │ ├── installation.html │ │ └── paclet-servers.html ├── pages │ ├── about.html │ ├── contact.html │ └── toc.html ├── reference-guides │ └── undocumented-contexts │ │ ├── frontend.html │ │ ├── generalutilities.html │ │ ├── internal.html │ │ ├── language.html │ │ ├── overview.html │ │ ├── package.html │ │ └── system-*.html ├── search.html ├── site-icon.png ├── tags.html ├── tags │ ├── aliases.html │ ├── assignment.html │ ├── calculus.html │ ├── chemical-atom.html │ ├── chemical-bond.html │ ├── chemical-modeling.html │ ├── chemical-molecule.html │ ├── chemical-system.html │ ├── clear.html │ ├── compile.html │ ├── contexts.html │ ├── curated-data.html │ ├── current-value.html │ ├── development.html │ ├── distribution.html │ ├── do.html │ ├── documentation.html │ ├── dynamic.html │ ├── errors.html │ ├── evaluation-order.html │ ├── expressions.html │ ├── fixedpoint.html │ ├── flow-control.html │ ├── fold.html │ ├── foldlist.html │ ├── formatting.html │ ├── front-end-tokens.html │ ├── front-end.html │ ├── functional-programming.html │ ├── functions.html │ ├── hold.html │ ├── import.html │ ├── interfaces.html │ ├── kernels.html │ ├── keyboard-aliases.html │ ├── loops.html │ ├── map.html │ ├── nest.html │ ├── nestlist.html │ ├── object-oriented-programming.html │ ├── packages.html │ ├── packed-array.html │ ├── paclet-servers.html │ ├── paclets.html │ ├── palettes.html │ ├── patterns.html │ ├── plotting.html │ ├── procedural-programming.html │ ├── readlist.html │ ├── scan.html │ ├── scoping.html │ ├── scraping.html │ ├── special-characters.html │ ├── styles.html │ ├── symbolic-algebra.html │ ├── symbols.html │ ├── systems.html │ ├── table.html │ ├── toolbars.html │ ├── tricks.html │ ├── trott-strzebonski.html │ ├── types.html │ ├── undocumented.html │ ├── units.html │ ├── values.html │ ├── variables.html │ └── villegas-gayley.html ├── theme │ ├── css │ │ ├── bootstrap.css │ │ ├── bootstrap.min.css │ │ ├── common.css │ │ ├── font-awesome.css │ │ ├── font-awesome.min.css │ │ └── style.css │ ├── fonts │ │ ├── FontAwesome.otf │ │ ├── fontawesome-webfont.eot │ │ ├── fontawesome-webfont.svg │ │ ├── fontawesome-webfont.ttf │ │ ├── fontawesome-webfont.woff │ │ ├── fontawesome-webfont.woff2 │ │ ├── glyphicons-halflings-regular.eot │ │ ├── glyphicons-halflings-regular.svg │ │ ├── glyphicons-halflings-regular.ttf │ │ ├── glyphicons-halflings-regular.woff │ │ ├── glyphicons-halflings-regular.woff2 │ │ └── mathematica │ │ │ ├── Mathematica-Bold.woff │ │ │ ├── Mathematica.woff │ │ │ ├── MathematicaMono-Bold.woff │ │ │ └── MathematicaMono.woff │ ├── img │ │ ├── bar.png │ │ ├── cloud-notebook-close.png │ │ ├── cloud-notebook-open.png │ │ ├── cloud-notebook-open.svg │ │ └── redbar.png │ ├── js │ │ ├── bootstrap.min.js │ │ └── jquery.min.js │ ├── prettify │ │ ├── .gitignore │ │ ├── src │ │ │ ├── lang-mma.min.js │ │ │ ├── prettify.css │ │ │ ├── prettify.js │ │ │ └── run_prettify.js │ │ └── styles │ │ │ └── prettify-mma.min.css │ ├── search │ │ ├── search_index.json │ │ ├── search_options.json │ │ ├── search_related.json │ │ ├── search_replacements.json │ │ ├── search_stems.json │ │ ├── search_stopwords.json │ │ └── search_weights.json │ └── tipuesearch │ │ ├── tipuesearch.css │ │ ├── tipuesearch.js │ │ ├── tipuesearch.min.js │ │ ├── tipuesearch_content.js │ │ └── tipuesearch_set.js ├── toc.html └── using-mathematica │ ├── basics │ ├── clear.html │ ├── errors.html │ ├── functions.html │ ├── loops-and-scoping.html │ ├── types.html │ └── variables.html │ ├── interface │ ├── documentation.html │ ├── function-aliases.html │ ├── keyboard-aliases-and-special-characters.html │ ├── palettes-and-toolbars.html │ └── styles.html │ └── useful-features │ ├── builtin-data-and-units.html │ ├── calculus.html │ ├── plotting.html │ ├── styles.html │ └── symbolic-algebra.html ├── theme ├── README.md ├── static │ ├── css │ │ ├── bootstrap.css │ │ ├── common.css │ │ ├── font-awesome.css │ │ └── style.css │ ├── fonts │ │ ├── fontawesome-webfont.eot │ │ ├── fontawesome-webfont.svg │ │ ├── fontawesome-webfont.ttf │ │ ├── fontawesome-webfont.woff │ │ ├── fontawesome-webfont.woff2 │ │ └── mathematica │ │ │ ├── Mathematica-Bold.woff │ │ │ ├── Mathematica.woff │ │ │ ├── MathematicaMono-Bold.woff │ │ │ └── MathematicaMono.woff │ ├── img │ │ ├── cloud-notebook-close.png │ │ └── cloud-notebook-open.png │ └── prettify │ │ ├── .gitignore │ │ ├── src │ │ ├── lang-mma.min.js │ │ ├── prettify.css │ │ ├── prettify.js │ │ └── run_prettify.js │ │ └── styles │ │ └── prettify-mma.min.css └── templates │ ├── _index.html │ ├── article.html │ ├── author.html │ ├── authors.html │ ├── base.html │ ├── categories.html │ ├── category.html │ ├── include │ └── config │ │ ├── icons.m │ │ ├── links.m │ │ ├── page_links.m │ │ ├── social_links.m │ │ └── stylesheets.m │ ├── index.html │ ├── indexes │ └── rss_feed.xml │ ├── page.html │ ├── subindex.html │ ├── tag.html │ └── tags.html └── tutorialHelper.nb /.gitignore: -------------------------------------------------------------------------------- 1 | *.DS_Store 2 | -------------------------------------------------------------------------------- /BuildInfo.wl: -------------------------------------------------------------------------------- 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