From 19a26430abb50dbd9113af1a89c9c89cf849701d Mon Sep 17 00:00:00 2001 From: Philipp Pracht Date: Sat, 6 Apr 2024 17:28:09 +0100 Subject: [PATCH] Documentation update with CREST 3.0 info --- _data/keywords.yml | 48 +++- _posts/2024-03-21-new-crest-release.md | 11 + assets/images/tristate-mecp.png | Bin 0 -> 394714 bytes index.md | 9 +- page/about/literature.md | 4 +- page/about/news.md | 6 + page/documentation/documentation.md | 11 +- page/documentation/functions.md | 20 -- page/documentation/inputfiles.md | 38 +-- page/documentation/inputfiles_examples.md | 281 ++++++++++++++++++++++ page/examples/example_1.md | 4 +- page/examples/example_2.md | 4 +- page/examples/example_3.md | 2 +- page/examples/example_4.md | 4 +- page/examples/example_5.md | 4 +- page/examples/mecp.md | 2 +- page/examples/mecp_1.md | 2 +- page/examples/mecp_2.md | 2 +- page/examples/mecp_3.md | 112 +++++++++ page/examples/utilities.md | 2 +- page/installation/install_basic.md | 16 +- page/installation/install_compile.md | 74 +++--- page/releases/release_current.md | 34 ++- page/releases/release_old.md | 16 +- page/releases/release_preview.md | 72 +++--- 25 files changed, 626 insertions(+), 152 deletions(-) create mode 100644 _posts/2024-03-21-new-crest-release.md create mode 100644 assets/images/tristate-mecp.png delete mode 100644 page/documentation/functions.md create mode 100644 page/documentation/inputfiles_examples.md create mode 100644 page/examples/mecp_3.md diff --git a/_data/keywords.yml b/_data/keywords.yml index bd65228..ca8a77e 100644 --- a/_data/keywords.yml +++ b/_data/keywords.yml @@ -54,29 +54,49 @@ general: - cmd: "--input " descript: > - CREST 3.0 preview + CREST 3.0 Specify a CREST input file from which the calculation settings are read. For more information see the [**Input File Documentation** ](./inputfiles.html 'Documentation / Input File Documentation'). - + - cmd: "--legacy" + descript: > + CREST 3.0 + Attempt (where possible) to switch the program behavior back to previous + program versions (<3.0). runtype: + - comm: "`--sp`" + type: Singlepoint energy and gradient evaluation + descript: > + CREST 3.0 + Standalone energy and gradient evaluation of the given input structure. + + + - comm: "`--opt [level]`,
`--ancopt [level]`" + type: Geometry optimization + descript: > + CREST 3.0 + Standalone geometry optimization of the given input structure via the ANCOPT algorithm. + The optional `[level]` argument can be used to select predefined convergence criteria + (see Table IV in [https://doi.org/10.1063/5.0197592](https://doi.org/10.1063/5.0197592)). + - cmd: --v1 type: MF-MD-GC sampling (outdated) descript: > First generation of the GFN*n*-xTB driven conformational search algorithm, consisting out of mode following, molecular dynamics sampling and genetic - structure crossing. This workflow is deprecated. + structure crossing. This workflow is **deprecated**. - cmd: --v2 type: MTD-GC sampling (outdated) descript: > Second generation of the GFN*n*-xTB driven conformational search algorithm, - consisting out of a metadynamics approach and genetic structure crossing. + consisting out of a metadynamics approach and genetic structure crossing. + This workflow is **deprecated**. - comm: "`--v2i`, `--v3`" type: iMTD-GC sampling @@ -144,6 +164,7 @@ runtype: - cmd: --msreact type: MSREACT tool descript: > + CREST 3.0 Use the mass spectral fragment generator. MSREACT has several individual runtypes. See url: @@ -201,12 +222,13 @@ leveloftheory: - subheader:
**Geometry optimization** - - cmd: --opt + - cmd: --optlev descript: > - Set the optimization accuracy for GFN*n*–xTB optimizations. + Set the optimization accuracy for ANCOPT optimizations. In CREST's multilevel approach, only the *final* geometry optimization is affected by this setting. For available `` see the [`xtb` documentation](https://xtb-docs.readthedocs.io/en/latest/optimization.html#geometry-optimization). The [default] is ``=*vtight*. + mdsettings: @@ -370,8 +392,10 @@ confsettings: descript: > Turn of automatic pre-optimization of the input geometry at the beinning of a run. - - + - comm: "`--wall`,`--wallxl`,`--wallxxl`" + descript: > + Automatically set up a wall potential (3 different sizes are available) for the + calculation, independent of any NCI mode. entropysettings: @@ -509,10 +533,10 @@ sortingsettings: text: "`--noreftopo` " link: "/page/documentation/keywords.html#noreftopo" - - comm: "`--wall`,`--wallxl`,`--wallxxl`" - descript: > - Automatically set up a wall potential (3 different sizes are available) for the - calculation, independent of any NCI mode. + + + + diff --git a/_posts/2024-03-21-new-crest-release.md b/_posts/2024-03-21-new-crest-release.md new file mode 100644 index 0000000..edb7135 --- /dev/null +++ b/_posts/2024-03-21-new-crest-release.md @@ -0,0 +1,11 @@ +--- +layout: post +title: "Release of CREST 3.0" +date: 2024-03-21 +categories: blog +--- + +Version 3.0 of the CREST code was released. +Read the new publication in the *Journal of Chemical Physics* special issue "Modular and Interoperable Software for Chemical Physics": +- *CREST — A program for the exploration of low-energy molecular chemical space*, Pracht, P.; Grimme, S.; Bannwarth, C.; Bohle, F.; Ehlert, S.; Feldmann, G.; Gorges, J.; Müller, M.; Neudecker, T.; Plett, C.; Spicher, S.; Steinbach, P.; Wesołowski, P.A.; Zeller, F.; [*J. Chem. Phys.*, **2024**, *160*, 114110. DOI: 10.1063/5.0197592](https://doi.org/10.1063/5.0197592) +
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b/index.md index 107272b..1a615d2 100644 --- a/index.md +++ b/index.md @@ -18,8 +18,7 @@ Welcome to the documentation site of {% include tooltip.html tool="CREST" tip=si CREST was developed as a utility and driver program for the semiempirical quantum chemistry package [`xtb`{{ site.data.icons.github }}](https://github.com/grimme-lab/xtb). The programs name originated as an abbreviation for *Conformer–Rotamer Ensemble Sampling Tool* as it was developed as a program for conformational sampling at the extended tight-binding level GFN-xTB. Since then several functionalities have been added to the code. -In its current state, the program provides a variety of sampling procedures, for example for improved thermochemistry, or solvation. -Generally, CREST functions as an IO-based scheduler for the `xtb` program and as tool for analyzing structure ensembles. +In its current state, the program provides a variety of sampling procedures, for example for improved thermochemistry, or explicit solvation. {: .text-justify } This documentation aims to provide a practical [installation guide](./page/installation) and a series of [example applications](./page/examples). @@ -72,4 +71,10 @@ Quick links to different sections of the documentation can be found below. --- ## News +{% for post in site.posts %} +

+

{{ post.excerpt }}

+{% endfor %} + + {% include twitter.html %} diff --git a/page/about/literature.md b/page/about/literature.md index 6f98e04..fc3690f 100644 --- a/page/about/literature.md +++ b/page/about/literature.md @@ -24,6 +24,8 @@ This is a collection of various works that focus on CREST and `xtb`. - **CREST:** Pracht, P.; Bohle, F.; Grimme, S.; *Automated exploration of the low-energy chemical space with fast quantum chemical methods*, *Phys. Chem. Chem. Phys.*, **2020**, *22*, 7169-7192. [DOI: 10.1039/C9CP06869D](https://doi.org/10.1039/C9CP06869D) +- **CREST 3.0:** Pracht, P.; Grimme, S.; Bannwarth, C.; Bohle, F.; Ehlert, S.; Feldmann, G.; Gorges, J.; Müller, M.; Neudecker, T.; Plett, C.; Spicher, S.; Steinbach, P.; Wesołowski, P.A.; Zeller, F.; *CREST — A program for the exploration of low-energy molecular chemical space*, *J. Chem. Phys.*, **2024**, *160*, 114110. [DOI: 10.1063/5.0197592](https://doi.org/10.1063/5.0197592) + - **Conformational Entropy:** Pracht, P.; Grimme, S.; *Calculation of absolute molecular entropies and heat capacities made simple*, *Chem. Sci.*, **2021**, *12*, 6551-6568. [DOI: 10.1039/D1SC00621E](https://doi.org/10.1039/D1SC00621E) - **Meta-Dynamics Simulations:** Grimme, S.; *Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations*, *J. Chem. Theory Comput.*, **2019**, *15 (5)*, 2847-2862. [DOI: 10.1021/acs.jctc.9b00143](https://doi.org/10.1021/acs.jctc.9b00143) @@ -34,7 +36,7 @@ This is a collection of various works that focus on CREST and `xtb`. - **Minimum Energy Crossing Point (MECP) sampling:** Pracht, P.; Bannwarth, C.; *Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods*, *J. Chem. Theory Comput.*, **2022**, *18 (10)*, 6370-6385. [DOI: 10.1021/acs.jctc.2c00578](https://doi.org/10.1021/acs.jctc.2c00578). - +- **MC-ONIOM*n*:** Wesołowski, P.A.; Wales, D.J.; Pracht, P.; *Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation*, *J. Phys. Chem. B*, **2024**, *128*, 3145–3156. [DOI: 10.1021/acs.jpcb.4c00104](https://doi.org/10.1021/acs.jpcb.4c00104) --- diff --git a/page/about/news.md b/page/about/news.md index c302a5d..f0ec987 100644 --- a/page/about/news.md +++ b/page/about/news.md @@ -13,4 +13,10 @@ permalink: /page/about/news.html --- +{% for post in site.posts %} +

{{ post.title }}

+

{{ post.excerpt }}

+{% endfor %} + + {% include twitter.html %} diff --git a/page/documentation/documentation.md b/page/documentation/documentation.md index a00c685..6bce794 100644 --- a/page/documentation/documentation.md +++ b/page/documentation/documentation.md @@ -28,12 +28,15 @@ Usually, either must be present. The different command line `[OPTIONS]` can be found in the [**Keyword Documentation** {{site.data.icons.book}}]({{site.baseurl}}/page/documentation/keywords.html). {: .text-justify } ---- -CREST 3.0 Preview -***Alternatively***, [CREST 3]({{site.baseurl}}/page/releases/release_preview.html) instructions can be defined entriely in a separate input file and passed via +**As of, [CREST 3.0]({{site.baseurl}}/page/releases/release_current.html) instructions can be defined entriely in a separate input file in the TOML format.** +The `*.toml` input file can be given as the `[INPUT]` argument or passed explicitly via ```bash crest --input ``` For more information see the [**Input File Documentation** {{site.data.icons.book}}]({{site.baseurl}}/page/documentation/inputfiles.html) section, -or [some selected **examples**]({{site.baseurl}}/page/examples/mecp). +or [some **input examples**]({{site.baseurl}}/page/documentation/inputfiles_examples). + + +{% include note.html content="Command line arguments and options read from the TOML input file are usually compatible. As a rule-of-thumb, command line arguments have a higher parsing priority and will overwrite options from the input file at runtime." %} + diff --git a/page/documentation/functions.md b/page/documentation/functions.md deleted file mode 100644 index a5eabec..0000000 --- a/page/documentation/functions.md +++ /dev/null @@ -1,20 +0,0 @@ ---- -layout: default -title: Functionalities -parent: Documentation -nav_order: 3 -toc: false -summary: "An overview over the different tools implemented in CREST." -permalink: /page/documentation/functions.html ---- - -# {{page.title}} -{: .no_toc } - -This page contains summaries of the different functions or runtypes implemented in CREST. -{: .fs-6 .fw-300 } - ---- - - -Under construction diff --git a/page/documentation/inputfiles.md b/page/documentation/inputfiles.md index 7aed3fa..ede4fed 100644 --- a/page/documentation/inputfiles.md +++ b/page/documentation/inputfiles.md @@ -3,6 +3,7 @@ layout: default title: Input File Documentation parent: Documentation nav_order: 2 +has_children: true toc: false summary: "A guide to CREST input files (program versions >3.0)." permalink: /page/documentation/inputfiles.html @@ -14,46 +15,53 @@ permalink: /page/documentation/inputfiles.html This page contains a guide to CREST input files that can be used with program versions >3.0. {: .fs-6 .fw-300 } -
CREST 3.0 preview
+
CREST 3.0
--- CREST program instructions via the various [command line arguments](./documentation.html) can become quite lengthy and tedious. Therefore, following version 3.0 of CREST, input files will be available. -Currently, the input files are *loosely* based on the [**TOML format** {{site.data.icons.ext}}](https://toml.io/en/ "https://toml.io") and are parsed using [**TOML-F**](https://github.com/toml-f/toml-f). +Currently, the input files are based on the [**TOML format** {{site.data.icons.ext}}](https://toml.io/en/ "https://toml.io") and are parsed using [**TOML-F**](https://github.com/toml-f/toml-f). {: .text-justify } CREST input files can be loaded with the `--input` command ```bash -crest --input input.toml +crest struc.xyz --input input.toml +``` +or simply be given as the first argument (the file extension `.toml` is mandatory) +```bash +crest input.toml ``` where the `input.toml` would look something like this {% capture infile %} -input = "struc.xyz" +# CREST 3 input file +input = "struc.xyz" runtype="ancopt" threads = 9 [calculation] -type = 1 -eprint = true elog="energies.log" [[calculation.level]] -method = "xtb" -binary = "xtb-6.5.0" +method = "gfn2" uhf = 0 -flags = "--gfn 2 --grad" -dir = "s0" +chrg = 0 + {% endcapture %} {% include codecell.html content=infile style="font-size:12px" %} As can be seen from this example, the file is hierarchically structured. At the top level, things like the input coord file name, runtype, and parallelization are specified. The calculation group (defined by `[ ]`) includes some settings about the internal calculation - settings and printouts, while its level subgroup (defined by `[[ ]]`) provides the actual method and `xtb` binary. + settings and printouts, while its level subgroup (defined by `[[ ]]`) provides the actual method and calculation information. {: .text-justify } +Some more input file example can be found here: + +[Go to Example Input Files ](inputfiles_examples.html){: .btn .btn-blue } + + The documentation of blocks and keywords can be found in the following. {% include note.html content="Command line arguments that can be found in the [**Keyword Documentation** ](./keywords.html) will ***overwrite*** the settings read from CREST input files." %} @@ -67,7 +75,7 @@ The documentation of blocks and keywords can be found in the following. {:toc} -{% include important.html content="The following lists are incomplete and will be expanded over time until the actual release of CREST 3.0" %} +{% include important.html content="The following lists not extensive and will be expanded over time." %} --- @@ -93,12 +101,6 @@ the used programs, and system specific data such as the molecular charge or numb {% include kv.html obj=site.data.inputkv.calclevel %} ---- -### `[[calculation.mecp]]` sub-blocks -A special type of the `[[calculation.level]]` sub-block that is used *only* for the MECP screening workflow. -Instead of setting up a single calculations, this block will set up *two* identical calculations that differ only with regards to their multiplicities (`uhf` parameter). -Input arguments are identical to the [`[[calculation.level]]` options {{site.data.icons.aup}}](#calculationlevel-sub-blocks) but should *not* include any `uhf` or directory specifications. - --- ### `[[calculation.constraints]]` sub-blocks The `[[calculation.constraints]]` sub-blocks are used to introduce constraints. diff --git a/page/documentation/inputfiles_examples.md b/page/documentation/inputfiles_examples.md new file mode 100644 index 0000000..8e03c1c --- /dev/null +++ b/page/documentation/inputfiles_examples.md @@ -0,0 +1,281 @@ +--- +layout: default +title: Example Input Files +parent: Input File Documentation +grand_parent: Documentation +nav_order: 1 +summary: "Examples for CREST input files in the TOML format." +permalink: /page/documentation/inputfiles_examples.html +--- + +# {{page.title}} +{: .no_toc } + +This page contains a collection of TOML input files for CREST 3.0. +{: .fs-6 .fw-300 } + +
CREST 3.0
+ + +## Table of contents +{: .no_toc .text-delta } + +1. TOC +{:toc} + + +--- + +## Singlepoint energy evaluation +A minimal example to perform a singlepoint evaluation for the structure given in `struc.xyz` at the GFN2-xTB level via `tblite`. No charge or uhf parameters are assumed. +```bash +#This is a CREST input file +input='struc.xyz' +runtype='sp' + +#calculation level +[[calculation.level]] +method="gfn2" +``` +--- +## Geometry optimization (basic) +A minimal example to perform a geometry optimization for the structure given in `struc.xyz` via the GFN-FF calculator and tight optimization thresholds. A charge of +1 and implicit solvation of ALPB(acetonitrile) is assumed. +```bash +#This is a CREST input file +input='struc.xyz' +runtype='ancopt' +optelv='tight' + +#calculation level +[[calculation.level]] +method="gfnff" +chrg=1 +alpb='acetonitrile' +``` +--- +## Geometry optimization (custom) +An extended example for customizing the geometry optimization. For example, setting energy and gradient convergence thresholds explicitly, or the max number of cycles. +```bash +#This is a CREST input file +input='struc.xyz' +runtype='ancopt' + +#calculation settings +[calculation] +opt_engine='ancopt' +hess_update='bfgs' +converge_e=1.0e-5 +converge_g=1.0e-5 +maxcycle=200 + +#calculation level +[[calculation.level]] +method="gfnff" +``` +--- +## Molecular dynamics (basic) +An example to perform a molecular dynamics simulation for the structure given in `struc.xyz` via the GFN-FF calculator. A runtime of 100 ps with a time step of 1.5 fs is selected. Energies are documented in `energies.log` +```bash +#This is a CREST input file +input='struc.xyz' +runtype='dynamics' + +#calculation data +[calculation] +elog="energies.log" + +[[calculation.level]] +method="gfnff" + +#molecular dynamics data +[dynamics] +length_ps=100.0 +tstep=1.5 +``` +--- +## Molecular dynamics (extended/metadynamics) +An example to perform a RMSD-based metadynamics simulation for the structure given in `struc.xyz` via the GFN-FF calculator. A runtime of 100 ps with a time step of 1.5 fs is selected. Energies are documented in `energies.log` +```bash +#This is a CREST input file +input='struc.xyz' +runtype='dynamics' + +#calculation data +[calculation] +elog="energies.log" + +[[calculation.level]] +method="gfnff" + +#molecular dynamics data +[dynamics] +length_ps=100.0 +tstep=1.5 +shake=1 # SHAKE algorithm on H atoms +dump=100.0 +hmass=2.008 # increased H atom mass +temp=100 # temperature in K + +[[dynamics.meta]] +kpush=0.1 +alpha=1.0 +type='rmsd' +dump_ps=10.0 +``` +--- +## Constrained geometry optimization +An example for performing a geometry optimization while introducing geometrical constraints. For simplicity and compatibility reasons, constraints can be given in a separate file (here `xtbinput`) in the `xtb` input format. +```bash +#This is a CREST input file +input='struc.xyz' +runtype='ancopt' +optelv='tight' +constraints='xtbinput' + +#calculation level +[[calculation.level]] +method="gfnff" +``` +with `xtbinput` looking something like +``` +$constrain + force constant=0.5 + bond: 1,2,auto +$end +``` +**Alternatively**, Single constraints can also be defined directly within the TOML file. However, for a large number of constraints this will be tedious. +```bash +#This is a CREST input file +input='struc.xyz' +runtype='ancopt' +optelv='tight' + +#calculation level +[[calculation.level]] +method="gfnff" + +#constaints +[[calculation.constraint]] +type='bond' +atoms=[1,2] +fc=0.5 +``` +--- +## Ensemble optimization +A minimal example to perform a geometry optimization for multiple structures in the file `ensemble.xyz`, e.g. a MD trajectory. +```bash +#This is a CREST input file +input='struc.xyz' +ensemble_input='ensemble.xyz' +runtype='ancopt_ensemble' +optelv='tight' + +threads=10 + +#calculation level +[[calculation.level]] +method="gfnff" +``` +--- +## Conformational sampling (basic) +Standard input for conformational sampling. +```bash +#This is a CREST input file +input='struc.xyz' +runtype='imtd-gc' + +#parallelization +threads=8 + +[[calculation.level]] +method="gfnff" +``` +--- +## Conformational sampling (custom) +A customized input for conformational sampling. All metadynamics calculations will be run at GFN-FF level, but optimizations are run at GFN2-xTB level. Furthermore, multilevel optimization is turned off (expensive). +```bash +#This is a CREST input file +input='struc.xyz' +runtype='imtd-gc' +multilevelopt=false + +#parallelization +threads=8 + +#calculation data +[calculation] +[[calculation.level]] +method="gfnff" +weight=1.0 + +[[calculation.level]] +method='gfn2' + +#molecular dynamics data (activate only GFN-FF) +[dynamics] +active=[1] +``` +--- +## Multicenter ONIOM3 setup +A commeted example for setting up a MC-ONIOM3 calculation. +```bash +#This is a CREST input file +input='struc.xyz' # coordinates will be read from this file +runtype='ancopt' # Geometry optimization runtype + +#parallelization +threads=9 + +#calculation data. The calculation object can contain several [[calculation.level]]s +[calculation] +type=0 # specify energy & gradient from [[calculation.level]] to be used + # if type=0, or it is absent, all energies and gradients will simply be added together. + +#calculation levels +[[calculation.level]] # a GFN-FF as outer layer +method="gfnff" +chrg=0 + +#calculation levels +[[calculation.level]] # a GFN0-xTB calculation as basis +method="gfn0" +uhf=0 +chrg=0 + +[[calculation.level]] # GFN2-xTB for smallest fragments +method="gfn2" +uhf=0 +chrg=0 + +# All data for lwONIOM must be contained in a corresponding [lwoniom]-block +[lwoniom] +# The systems total number of atoms must be specified +natoms = 58 +# Then, the XYZ file name can be given. +xyz = 'struc.xyz' +# Optionally, some topology or bond order can be defined. +# If this is left out, the connectivity is determined from vdW radii +topo = 'example.wbo' + +# Next, fragments must be defined on an by-atom basis +# An ascending fragment numbering is assumed, i.e., fragment.1 will be the parent system +fragment.1 = 'all' # fragment 1 contains all atoms +fragment.2 = [1,2] # fragment 2 contains atoms 1 (Cl) and 2 (Al) +fragment.3 = "29-34" +fragment.4 = "3-8" +fragment.5 = "22-27" +fragment.6 = "11,13-16,19" + +# Finally, layers are defined on an by-fragment basis +# As with the fragments, layers are given in ascending order +# One layer can contain multiple (non-overlapping) fragments in MC-ONIOM, which is not the case here +layer.1 = [1] # layer 1 contains only fragment 1 +layer.2 = [2] +layer.3 = [3,4,5,6] + +# Lastly, the layers must be attached to the respective [[calculation.level]] +layerlevel.1 = 1 +layerlevel.2 = 2 +layerlevel.3 = 3 +``` + diff --git a/page/examples/example_1.md b/page/examples/example_1.md index 13491b7..1dffad8 100644 --- a/page/examples/example_1.md +++ b/page/examples/example_1.md @@ -1,10 +1,10 @@ --- layout: default -title: Example 1 +title: Conformational Sampling parent: "Examples and Guides" nav_order: 1 toc: false -summary: "A simple conformational search with CREST." +summary: "A simple conformational search." permalink: /page/examples/example_1.html --- diff --git a/page/examples/example_2.md b/page/examples/example_2.md index 6d82b66..c93ead6 100644 --- a/page/examples/example_2.md +++ b/page/examples/example_2.md @@ -1,10 +1,10 @@ --- layout: default -title: Example 2 +title: Ensemble Sorting parent: "Examples and Guides" nav_order: 2 toc: false -summary: "A guide to sorting ensembles with CREST." +summary: "A guide to sorting ensembles." permalink: /page/examples/example_2.html --- diff --git a/page/examples/example_3.md b/page/examples/example_3.md index 08dbc51..6d8e1c7 100644 --- a/page/examples/example_3.md +++ b/page/examples/example_3.md @@ -1,6 +1,6 @@ --- layout: default -title: Example 3 +title: NCI Conformational Sampling parent: "Examples and Guides" nav_order: 3 toc: false diff --git a/page/examples/example_4.md b/page/examples/example_4.md index f353092..e891511 100644 --- a/page/examples/example_4.md +++ b/page/examples/example_4.md @@ -1,10 +1,10 @@ --- layout: default -title: Example 4 +title: Constrained Sampling parent: "Examples and Guides" nav_order: 4 toc: false -summary: "A guide to constrained conformational sampling with CREST." +summary: "A guide to constrained conformational sampling." permalink: /page/examples/example_4.html --- diff --git a/page/examples/example_5.md b/page/examples/example_5.md index 4c2abaa..63ce096 100644 --- a/page/examples/example_5.md +++ b/page/examples/example_5.md @@ -1,10 +1,10 @@ --- layout: default -title: Example 5 +title: Protonation Site Calculation parent: "Examples and Guides" nav_order: 5 toc: false -summary: "A guide to protonation/deprotonation sampling with CREST." +summary: "A guide to protonation/deprotonation sampling." permalink: /page/examples/example_5.html --- diff --git a/page/examples/mecp.md b/page/examples/mecp.md index 603f1b9..b18c0f2 100644 --- a/page/examples/mecp.md +++ b/page/examples/mecp.md @@ -14,6 +14,6 @@ toc: true {{page.summary}} {: .fs-6 .fw-300 } -
CREST 3.0 preview
+
CREST 3.0
diff --git a/page/examples/mecp_1.md b/page/examples/mecp_1.md index e8700f3..e302258 100644 --- a/page/examples/mecp_1.md +++ b/page/examples/mecp_1.md @@ -15,7 +15,7 @@ permalink: /page/examples/mecp/mecp_opt.html {{ page.summary }} {: .fs-6 .fw-300 } -
CREST 3.0 preview
+
CREST 3.0
--- diff --git a/page/examples/mecp_2.md b/page/examples/mecp_2.md index 8daa4c9..ed0981c 100644 --- a/page/examples/mecp_2.md +++ b/page/examples/mecp_2.md @@ -15,7 +15,7 @@ permalink: /page/examples/mecp/mecp_screen.html {{ page.summary }} {: .fs-6 .fw-300 } -
CREST 3.0 preview
+
CREST 3.0
--- diff --git a/page/examples/mecp_3.md b/page/examples/mecp_3.md new file mode 100644 index 0000000..86302ad --- /dev/null +++ b/page/examples/mecp_3.md @@ -0,0 +1,112 @@ +--- +layout: default +title: Tristate MECP optimization +parent: "MECP Calculations" +grand_parent: "Examples and Guides" +nav_order: 3 +toc: false +summary: "S0/S1/S2 tristate MECP optimization with GFN0-xTB" +permalink: /page/examples/mecp/mecp_gfn0.html +--- + +# {{page.title}} +{: .no_toc } + +{{ page.summary }} +{: .fs-6 .fw-300 } + +
CREST 3.0
+ + +--- + +## S0/S1/S2 tristate MECP optimization with GFN0-xTB + +An extension of the [minimum energy crossing point optimization](mecp_opt.html "Examples / MECP Optimization"). +The tristate MECP of uracil, calculated with a specialized implementation of GFN0-xTB, was presented in the publication + [J. Phys. Chem. B 2024, 128, 13, 3145–3156](https://doi.org/10.1021/acs.jpcb.4c00104). +{: .text-justify } + + +
+ + + +
+ +
+{% include command.html cmd="crest --input input.toml" %} +
+
+{% capture struc_file %} +12 + +O 2.31950 0.85423 -0.01010 +C 1.23973 0.27519 -0.00872 +C 1.16985 -1.20027 -0.01591 +C -0.03006 -1.78533 -0.00161 +N -1.17425 -1.03842 0.01329 +C -1.18624 0.33110 0.01012 +O -2.23220 0.97104 0.01628 +N 0.04104 0.93178 -0.00006 +H 2.10218 -1.74785 -0.03031 +H -0.14959 -2.86395 -0.00295 +H -2.08401 -1.48575 0.02387 +H 0.06135 1.93866 0.00277 +{% endcapture %} +{% include codecell.html content=struc_file style="font-size:10px" %} +
+
+{% capture toml_file %} +#This is a CREST input file +input = 'struc.xyz' +runtype='ancopt' +threads = 9 + +#calculation data +[calculation] +type = -1 # specify energy & gradient from[calculation.level] to be used +eprint = true +elog="energies.log" +maxcycle = 1000 + +#calculation level +[[calculation.level]] +method = "gfn0*" +uhf = 0 +chrg = 0 +dir = 's0' +config = [2,0] +print = true +etemp = 1500.0 + +[[calculation.level]] +method = "gfn0*" +uhf = 0 +chrg = 0 +dir = 's1' +config = [1,1,0,0] +print = true +etemp = 1500.0 + +[[calculation.level]] +method = "gfn0*" +uhf = 0 +chrg = 0 +dir = 's2' +config = [1,2,1,0] +print = true +etemp = 1500.0 + +[[calculation.constraints]] +gapdiff2 = [10.0, 0.005, 0.25] #bias parameter to minimize the gap + +{% endcapture %} +{% include codecell.html content=toml_file style="font-size:10px" %} +
+{% include defaulttab.html id="open-1" %} + + +{% include image.html file="tristate-mecp.png" alt="Uracil tristate MECPs" caption="a) Optimized tristate MECP of uracil at the GFN0-xTB level. b) Energy levels of uracil at different MECPs." max-width=500%} + + diff --git a/page/examples/utilities.md b/page/examples/utilities.md index 2b81b45..38044a6 100644 --- a/page/examples/utilities.md +++ b/page/examples/utilities.md @@ -5,7 +5,7 @@ parent: "Examples and Guides" nav_order: 10 has_children: true permalink: /page/utilities -summary: "This section contains an overview of utility applications implemented CREST." +summary: "This section contains an overview of utility applications." toc: true --- diff --git a/page/installation/install_basic.md b/page/installation/install_basic.md index 31a0c1f..1404491 100644 --- a/page/installation/install_basic.md +++ b/page/installation/install_basic.md @@ -105,7 +105,21 @@ There, you will have the option to either clone the project with `git` via the c git clone {{ site.project }}.git /directory/of/your/choice ``` -or simply download the ZIP file. +If you chose to build the program from source, it is advisable to download any motential subprojects that will be build into CREST. +To do so, go to the project directory that you just have set up, and execute +```bash +git submodule init +git submodule update +``` +which should check out all the subprojects. +To update the submodule sources from the respective remote branches +```bash +git submodule update --remote +``` +can be used. + + + After you have obtained the source code, you will need to build the program. Instructions on this can be found on the next page. {: .text-justify } diff --git a/page/installation/install_compile.md b/page/installation/install_compile.md index d80bc4f..138e769 100644 --- a/page/installation/install_compile.md +++ b/page/installation/install_compile.md @@ -23,16 +23,16 @@ summary: "This guide contains instructions for compiling CREST from source." ## Choice of Compiler In order to compile CREST from source you will need a Fortran and C compiler. -We recommend either the Intel `ifort`/`icc` or GNU `gfortran`/`gcc` compilers. +We recommend either the Intel `ifort`/`icx` or GNU `gfortran`/`gcc` compilers. Both compilers can be obtained free-of-charge, but in our own developments we primairly use the Intel compilers. A quick reference on where to obtain either one is proveded in the following. -{% include note.html content="We recommend the `ifort`/`icc` compilers." %} +{% include note.html content="We recommend the `ifort`/`icx` compilers. The `icx` compiler replaces `icc`, for which Intel has now discontinued support." %} ### 1. Intel compilers via oneAPI -The `ifort` and `icc` compilers have become publically available only recently with the introduction of Intel's [oneAPI initiative {% include elink.html %}](https://www.oneapi.io/). +The `ifort` and `icx` compilers have become publically available only recently with the introduction of Intel's [oneAPI initiative {% include elink.html %}](https://www.oneapi.io/). You will need to first install the [Intel oneAPI Base Toolkit {% include elink.html %}](https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html#base-kit) and afterwards the [Intel oneAPI HPC Toolkit {% include elink.html %}](https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html#hpc-kit). Follow the instructions and check the installation via @@ -41,7 +41,7 @@ ifort -v ``` If this gives you a version number, set these compilers as your defaults: ```bash -export FC=ifort CC=icc +export FC=ifort CC=icx ``` @@ -73,6 +73,43 @@ If you decided on the GNU compilers, set them as your defaults: export FC=gfortran CC=gcc ``` +--- + +## Install via CMake + +CMake is one of the most widely used multiplatform build systems. +Starting with CREST 3.0, we will focus primarily on this build, although the meson build may still be used + +It can be used with [Ninja {{site.data.icons.github}}](https://github.com/ninja-build/ninja) or the regular `make` as a backend. +CMake can be installed in different ways. For example from the [official webiste](https://cmake.org/install/), or via `pip` + +```bash +pip install cmake +``` + + +For the next steps you will need to have chosen a compiler (`ifort`/`icx` or `gfortran`/`gcc`) and exported the `FC` and `CC` variables as described [above {{site.data.icons.aup}}](#choice-of- compiler). +To start building CREST, navigate to the source (a file called `CMakeLists.txt` should be present here) and setup a `_build` directory with +```bash +cmake -B _build +``` +Further arguments can be added to this command if you wish to customize the build, for example for including or excluding suprojects. Information about the subprojects is given on the programs [repository page {{site.data.icons.github}}](https://github.com/crest-lab/crest/tree/master/subprojects). + +Then build the project with +```bash +make -C _build +``` +If you wish to use Ninja as a backend (instead of `make`), add the `-GNinja` option to the CMake setup command. + +Starting with CREST 3.0, we introduce unit tests that can be run via the CMake build. +To run these, after having build the program, use +``` +make test -C _build +``` + +The unit tests will be expanded over time. + + --- ## Install via Meson @@ -93,7 +130,8 @@ meson --version ; ninja --verison ```
Instructions for building CREST with Meson are read from the `meson.build` file. -For the next steps you will need to have chosen a compiler (`ifort`/`icc` or `gfortran`/`gcc`) and exported the `FC` and `CC` variables as described [above {{site.data.icons.aup}}](#choice-of-compiler). +As before, you must have exported `FC` and `CC` variables to set the compilers. +However, momentarily the meson build defaults only work with the `ifort/icx` architecture. To start building the program, navigate to the directory in which you have saved CREST and set up the build with {: .text-justify } ```bash @@ -108,32 +146,6 @@ If the setup was successfull, initiate the build (still in the same directory) w ninja -C _build ``` - - ---- - -## Install via CMake - -CMake is one of the most widely used multiplatform build systems. -It can be used with [Ninja {{site.data.icons.github}}](https://github.com/ninja-build/ninja) or the regular `make` as a backend. -CMake can be installed in different ways. For example from the [official webiste](https://cmake.org/install/), or via `pip` - -```bash -pip install cmake -``` - -As before, you must have exported `FC` and `CC` variables to set the compilers. -To start building CREST, navigate to the source (a file called `CMakeLists.txt` should be present here) and setup a `_build` directory with -```bash -cmake -B _build -DCMAKE_BUILD_TYPE=Release -``` -If you wish to use Ninja as a backend also add the `-GNinja` option to this command. -Then build the project with -```bash -make -C _build -``` -or `ninja -C _build`, whatever you prefer. - --- diff --git a/page/releases/release_current.md b/page/releases/release_current.md index 0075a21..87b3cfa 100644 --- a/page/releases/release_current.md +++ b/page/releases/release_current.md @@ -1,6 +1,6 @@ --- layout: default -title: Release 2.12 +title: Release 3.0 parent: Releases nav_order: 3 toc: false @@ -8,22 +8,32 @@ summary: "Release notes for most current CREST version" permalink: /page/releases/release_current.html --- -# CREST Release versions 2.12.x +# CREST Release 3.0 {: .no_toc } +
CREST 3.0
+ --- -## 2.12 +## CREST 3.0 -[Download here](https://github.com/grimme-lab/crest/releases/tag/v2.12){: .btn .btn-blue } +CREST 3.0 is a major overhaul of the previous code versions. A large part of the original source code was rewritten to implement calculators, optimization, and molecular dynamics routines *directly*, rather than relying only on the `xtb` program as a subprocess. +Consequently, there are performance improvements and a significant reduction of I/O operations. +Read all about the new program version in the new open access article [**J. Chem. Phys. 2024, 160, 114110**](https://doi.org/10.1063/5.0197592). -* **Finalized QCG implementation** consistent with publication [*JCTC*, **2022**, *18*, 3174-3189](https://doi.org/10.1021/acs.jctc.2c00239) by @cplett in [#94](https://github.com/grimme-lab/crest/pull/94) [#104 ](https://github.com/grimme-lab/crest/pull/104) [#103](https://github.com/grimme-lab/crest/pull/103) [#116](https://github.com/grimme-lab/crest/pull/116) -* Fixes for compiling with GCC by @awvwgk in [#92](https://github.com/grimme-lab/crest/pull/92) -* Attempt at cleaning up the 'axis' routine mess across the code. by @pprcht in [#95](https://github.com/grimme-lab/crest/pull/95) -* Update of topology check option `--notpo` by @pprcht in [#102](https://github.com/grimme-lab/crest/pull/102) -* Modified CREGEN to handle relative energies in ensemble file by @pprcht in [#113](https://github.com/grimme-lab/crest/pull/113) -* Changes to printouts and some code-cleanup by @pprcht in [#118](https://github.com/grimme-lab/crest/pull/118) -* Several bugfixes by @cplett, @MtoLStoN, @pprcht in [#101](https://github.com/grimme-lab/crest/pull/101) [#115](https://github.com/grimme-lab/crest/pull/115) [#117](https://github.com/grimme-lab/crest/pull/117) +[Download the program here](https://github.com/grimme-lab/crest/releases/tag/v3.0){: .btn .btn-blue } -**Full Changelog**: [https://github.com/grimme-lab/crest/compare/v2.11.2...v2.12](https://github.com/grimme-lab/crest/compare/v2.11.2...v2.12) +Features include: +- New [**input file reader** {{site.data.icons.book}}](../documentation/inputfiles.html "Documentation / Input Files") +- Energy- and gradient-based interface for calculations +- Standalone ANCOPT implementation (RF optimizer with BFGS update step in approximate normal coordinates) +- Standalone MD and metadynamics module +- Standalone implementation of geometrical constraints +- New minimum energy crossing point (MECP) algorithm (see [**Examples/MECP Calaculations**](../ examples/mecp "Examples / MECP Calculations")) +- Integration of the [**tblite** {{ site.data.icons.github }}](https://github.com/tblite/tblite "tblite on GitHub") submodule +- Integration of a [**GFN0-xTB** {{ site.data.icons.github }}](https://github.com/pprcht/gfn0) submodule (see [J. Phys. Chem. Lett. 2023, 14, 19, 4440–4448](https://doi.org/10.1021/acs.jpclett.3c00494)) +- Integration of the [**TOML-F** {{ site.data.icons.github }}](https://github.com/toml-f/toml-f) parser +- Integration of a [**GFN-FF** {{ site.data.icons.github }}](https://github.com/pprcht/gfnff) submodule +- Implementation of a multi-layered multi-center ONIOM calculator (see [J. Phys. Chem. B 2024, 128, 13, 3145–3156](https://doi.org/10.1021/acs.jpcb.4c00104)) +- Proper unit tests for the CMake build diff --git a/page/releases/release_old.md b/page/releases/release_old.md index 9acaf40..91113b3 100644 --- a/page/releases/release_old.md +++ b/page/releases/release_old.md @@ -1,6 +1,6 @@ --- layout: default -title: Release 2.11 and older +title: Release 2.12 and older parent: Releases nav_order: 4 toc: false @@ -8,11 +8,23 @@ summary: "Release notes for previous CREST versions" permalink: /page/releases/release_old.html --- -# CREST Release versions 2.11.2 and older +# CREST Release versions 2.12 and older {: .no_toc } --- +## 2.12 + +* **Finalized QCG implementation** consistent with publication [*JCTC*, **2022**, *18*, 3174- 3189](https://doi.org/10.1021/acs.jctc.2c00239) by @cplett in [#94](https://github.com/grimme-lab/ crest/pull/94) [#104 ](https://github.com/grimme-lab/crest/pull/104) [#103](https://github.com/ grimme-lab/crest/pull/103) [#116](https://github.com/grimme-lab/crest/pull/116) +* Fixes for compiling with GCC by @awvwgk in [#92](https://github.com/grimme-lab/crest/pull/92) +* Attempt at cleaning up the 'axis' routine mess across the code. by @pprcht in [#95](https://github.com/grimme-lab/crest/pull/95) +* Update of topology check option `--notpo` by @pprcht in [#102](https://github.com/grimme-lab/crest/pull/102) +* Modified CREGEN to handle relative energies in ensemble file by @pprcht in [#113](https://github. com/grimme-lab/crest/pull/113) +* Changes to printouts and some code-cleanup by @pprcht in [#118](https://github.com/grimme-lab/ crest/pull/118) +* Several bugfixes by @cplett, @MtoLStoN, @pprcht in [#101](https://github.com/grimme-lab/crest/pull/101) [#115](https://github.com/grimme-lab/crest/pull/115) [#117](https://github.com/grimme-lab/crest/pull/117) + +**Full Changelog**: [https://github.com/grimme-lab/crest/compare/v2.11.2...v2.12](https://github.com/grimme-lab/crest/compare/v2.11.2...v2.12) + ## 2.11.2 diff --git a/page/releases/release_preview.md b/page/releases/release_preview.md index 16f1569..51fee08 100644 --- a/page/releases/release_preview.md +++ b/page/releases/release_preview.md @@ -1,36 +1,36 @@ ---- -layout: default -title: Release 3.0 Preview -parent: Releases -nav_order: 2 -toc: false -summary: "Notes for the upcomming CREST version" -permalink: /page/releases/release_preview.html ---- - -# CREST Release 3.0 Preview -{: .no_toc } - -
CREST 3.0 preview
- ---- - - -## CREST 3.0 Preview - -- New [**input file reader** {{site.data.icons.book}}](../documentation/inputfiles.html "Documentation / Input Files") -- Energy- and gradient-based interface for calculations -- Standalone ANCOPT implementation (RF optimizer with BFGS update step in approximate normal coordinates) -- Standalone MD and metadynamics module -- Standalone implementation of geometrical constraints -- New minimum energy crossing point (MECP) algorithm (see [**Examples/MECP Calaculations**](../examples/mecp "Examples / MECP Calculations")) -- Integration of the [**tblite API** {{ site.data.icons.github }}](https://github.com/tblite/tblite "tblite on GitHub") -- Integration of a [**GFN0-xTB API** {{ site.data.icons.github }}](https://github.com/pprcht/gfn0) (see [J. Phys. Chem. Lett. 2023, 14, 19, 4440–4448](https://doi.org/10.1021/acs.jpclett.3c00494)) -- Integration of the [**TOML-F** {{ site.data.icons.github }}](https://github.com/toml-f/toml-f) parser - ---- - -To try out new implementations of CREST 3, build the development version [**from source**](../installation/install_compile.html). -Note, that development is done with intel (`ifort/icc`) compilers, so there might be some issues for GNU (`gfortran/gcc`) builds. -The respective code can be found in the `3.0dev` branch of the repository: -{% include image.html file="install-3dev.png" %} +# --- +# layout: default +# title: Release 3.0 Preview +# parent: Releases +# nav_order: 2 +# toc: false +# summary: "Notes for the upcomming CREST version" +# permalink: /page/releases/release_preview.html +# --- +# +# # CREST Release 3.0 Preview +# {: .no_toc } +# +#
CREST 3.0 preview
+# +# --- +# +# +# ## CREST 3.0 Preview +# +# - New [**input file reader** {{site.data.icons.book}}](../documentation/inputfiles.html "Documentation / Input Files") +# - Energy- and gradient-based interface for calculations +# - Standalone ANCOPT implementation (RF optimizer with BFGS update step in approximate normal coordinates) +# - Standalone MD and metadynamics module +# - Standalone implementation of geometrical constraints +# - New minimum energy crossing point (MECP) algorithm (see [**Examples/MECP Calaculations**](../examples/mecp "Examples / MECP Calculations")) +# - Integration of the [**tblite API** {{ site.data.icons.github }}](https://github.com/tblite/tblite "tblite on GitHub") +# - Integration of a [**GFN0-xTB API** {{ site.data.icons.github }}](https://github.com/pprcht/gfn0) (see [J. Phys. Chem. Lett. 2023, 14, 19, 4440–4448](https://doi.org/10.1021/acs.jpclett.3c00494)) +# - Integration of the [**TOML-F** {{ site.data.icons.github }}](https://github.com/toml-f/toml-f) parser +# +# --- +# +# To try out new implementations of CREST 3, build the development version [**from source**](../installation/install_compile.html). +# Note, that development is done with intel (`ifort/icc`) compilers, so there might be some issues for GNU (`gfortran/gcc`) builds. +# The respective code can be found in the `3.0dev` branch of the repository: +# {% include image.html file="install-3dev.png" %}

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