diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 00000000..8a25c367 --- /dev/null +++ b/CITATION.cff @@ -0,0 +1,103 @@ +cff-version: 1.2.0 +message: "If you use this software, please cite it as below." +authors: +- family-names: "Pracht" + given-names: "Philipp" + orcid: "https://orcid.org/0000-0002-8495-9504" +- family-names: "Grimme" + given-names: "Stefan" + orcid: "https://orcid.org/0000-0002-5844-4371" +- family-names: "Bannwarth" + given-names: "Christoph" + orcid: "https://orcid.org/0000-0003-3242-496X" +- family-names: "Bohle" + given-names: "Fabian" + orcid: "https://orcid.org/0000-0003-2621-6339" +- family-names: "Ehlert" + given-names: "Sebastian" + orcid: "https://orcid.org/0000-0001-7809-771X" +- family-names: "Feldmann" + given-names: "Gereon" + orcid: "https://orcid.org/0009-0009-1466-4610" +- family-names: "Gorges" + given-names: "Johannes" + orcid: "https://orcid.org/0000-0002-9309-0193" +- family-names: "Müller" + given-names: "Marcel" + orcid: "https://orcid.org/0000-0002-5398-4192" +- family-names: "Neudecker" + given-names: "Tim" + orcid: "https://orcid.org/0000-0001-7599-3578" +- family-names: "Plett" + given-names: "Christoph" + orcid: "https://orcid.org/0000-0002-3911-2478" +- family-names: "Spicher" + given-names: "Sebastian" + orcid: "https://orcid.org/0000-0001-6541-3680" +- family-names: "Steinbach" + given-names: "Pit" + orcid: "https://orcid.org/0000-0001-7437-242X" +- family-names: "Wesołowski" + given-names: "Patryk Adam" + orcid: "https://orcid.org/0000-0002-7751-980X" +- family-names: "Zeller" + given-names: "Felix" + orcid: "https://orcid.org/0000-0001-9140-8359" +title: "CREST - Conformer-Rotamer Sampling Tool" +version: 3.0 +doi: 10.1063/5.0197592 +date-released: 2024-03-21 +url: "https://github.com/crest-lab/crest" +preferred-citation: + type: article + authors: + - family-names: "Pracht" + given-names: "Philipp" + orcid: "https://orcid.org/0000-0002-8495-9504" + - family-names: "Grimme" + given-names: "Stefan" + orcid: "https://orcid.org/0000-0002-5844-4371" + - family-names: "Bannwarth" + given-names: "Christoph" + orcid: "https://orcid.org/0000-0003-3242-496X" + - family-names: "Bohle" + given-names: "Fabian" + orcid: "https://orcid.org/0000-0003-2621-6339" + - family-names: "Ehlert" + given-names: "Sebastian" + orcid: "https://orcid.org/0000-0001-7809-771X" + - family-names: "Feldmann" + given-names: "Gereon" + orcid: "https://orcid.org/0009-0009-1466-4610" + - family-names: "Gorges" + given-names: "Johannes" + orcid: "https://orcid.org/0000-0002-9309-0193" + - family-names: "Müller" + given-names: "Marcel" + orcid: "https://orcid.org/0000-0002-5398-4192" + - family-names: "Neudecker" + given-names: "Tim" + orcid: "https://orcid.org/0000-0001-7599-3578" + - family-names: "Plett" + given-names: "Christoph" + orcid: "https://orcid.org/0000-0002-3911-2478" + - family-names: "Spicher" + given-names: "Sebastian" + orcid: "https://orcid.org/0000-0001-6541-3680" + - family-names: "Steinbach" + given-names: "Pit" + orcid: "https://orcid.org/0000-0001-7437-242X" + - family-names: "Wesołowski" + given-names: "Patryk Adam" + orcid: "https://orcid.org/0000-0002-7751-980X" + - family-names: "Zeller" + given-names: "Felix" + orcid: "https://orcid.org/0000-0001-9140-8359" + doi: "10.1063/5.0197592" + journal: "J. Chem. Phys" + month: 03 + start: 114110 + title: "CREST - A program for the exploration of low-energy molecular chemical space" + issue: 160 + volume: 11 + year: 2024 diff --git a/CMakeLists.txt b/CMakeLists.txt index b0cd4269..e8f65fba 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -30,9 +30,7 @@ project( VERSION 3.0 DESCRIPTION "A tool for the exploration of low-energy chemical space" ) -set(SOVERSION "pre") - -#enable_testing() +#set(SOVERSION "pre") # Follow GNU conventions for installing directories include(GNUInstallDirs) diff --git a/README.md b/README.md index 5a770b4c..70b14e96 100644 --- a/README.md +++ b/README.md @@ -15,10 +15,6 @@ a variety of capabilities for creation and analysis of structure ensembles. --- -**NOTE: This is the 3.0 pre-release. Please report any bugs or issues ASAP. The program can be switched back to its previous behaviour via the `--legacy` option.** - ---- - ## Documentation @@ -88,7 +84,7 @@ Some basic build instructions can be found in the following dropdown tabs: Building CREST with CMake works with the following chain of commands (in this example with `gfortran/gcc` compilers): ```bash export FC=gfortran CC=gcc -cmake -B _build -DCMAKE_BUILD_TYPE=Release +cmake -B _build ``` and then to build the CREST binary ```bash @@ -163,6 +159,100 @@ The confa-forge distribution is based on a CMake/`gfortran` build. 6. P. Pracht, C. Bannwarth, *J. Chem. Theory Comput.*, **2022**, *18 (10)*, 6370-6385. DOI: [10.1021/acs.jctc.2c00578](https://dx.doi.org/10.1021/acs.jctc.2c00578) +7. P. Pracht, S. Grimme, C. Bannwarth, F. Bohle, S. Ehlert, G. Feldmann, J. Gorges, M. Müller, T. Neudecker, C. Plett, S. Spicher, P. Steinbach, P. Wesołowski, F. Zeller, *J. Chem. Phys.*, **2024**, *160*, 114110. DOI: [10.1063/5.0197592](https://doi.org/10.1063/5.0197592) + +
+

BibTex entries

 + + +``` +@article{Pracht2020, + author ="Pracht, Philipp and Bohle, Fabian and Grimme, Stefan", + title ="Automated exploration of the low-energy chemical space with fast quantum chemical methods", + journal ="Phys. Chem. Chem. Phys.", + year ="2020", + volume ="22", + issue ="14", + pages ="7169-7192", + doi ="10.1039/C9CP06869D" +} + +@article{Grimme2019, + author = {Grimme, Stefan}, + title = {Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations}, + journal = {J. Chem. Theory Comput.}, + volume = {15}, + number = {5}, + pages = {2847-2862}, + year = {2019}, + doi = {10.1021/acs.jctc.9b00143} +} + +@article{Pracht2021, + author ="Pracht, Philipp and Grimme, Stefan", + title ="Calculation of absolute molecular entropies and heat capacities made simple", + journal ="Chem. Sci.", + year ="2021", + volume ="12", + issue ="19", + pages ="6551-6568", + doi ="10.1039/D1SC00621E", + url ="http://dx.doi.org/10.1039/D1SC00621E" +} + +@article{Pracht2017, + author = {Pracht, Philipp and Bauer, Christoph Alexander and Grimme, Stefan}, + title = {Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites}, + journal = {J. Comput. Chem.}, + volume = {38}, + number = {30}, + pages = {2618-2631}, + doi = {https://doi.org/10.1002/jcc.24922}, + url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24922}, + year = {2017} +} + +@article{Spicher2022, + author = {Spicher, Sebastian and Plett, Christoph and Pracht, Philipp and Hansen, Andreas and Grimme, Stefan}, + title = {Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods}, + journal = {J. Chem. Theory Comput.}, + volume = {18}, + number = {5}, + pages = {3174-3189}, + year = {2022}, + doi = {10.1021/acs.jctc.2c00239} +} + +@article{Pracht2022, + author = {Pracht, Philipp and Bannwarth, Christoph}, + title = {Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods}, + journal = {J. Chem. Theory Comput.}, + volume = {18}, + number = {10}, + pages = {6370-6385}, + year = {2022}, + doi = {10.1021/acs.jctc.2c00578} +} + +@article{Pracht2024, + author = {Pracht, Philipp and Grimme, Stefan and Bannwarth, Christoph and Bohle, Fabian and Ehlert, Sebastian and Feldmann, Gereon and Gorges, Johannes and M\"uller, Marcel and Neudecker, Tim and Plett, Christoph and Spicher, Sebastian and Steinbach, Pit and Weso\{}lowski, Patryk A. and Zeller, Felix}, + title = "{CREST - A program for the exploration of low-energy molecular chemical space}", + journal = {J. Chem. Phys.}, + volume = {160}, + number = {11}, + pages = {114110}, + year = {2024}, + month = {03}, + issn = {0021-9606}, + doi = {10.1063/5.0197592}, + url = {https://doi.org/10.1063/5.0197592} +} +``` +
+ + + + ### License CREST is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. diff --git a/meson.build b/meson.build index 87d88763..2009f973 100644 --- a/meson.build +++ b/meson.build @@ -17,7 +17,7 @@ project( 'crest', 'fortran', 'c', - version: '3.0pre', + version: '3.0', license: 'LGPL-3.0-or-later', meson_version: '>=0.63', default_options: [ diff --git a/src/parsing/parse_calcdata.f90 b/src/parsing/parse_calcdata.f90 index 0bd564d0..3244328e 100644 --- a/src/parsing/parse_calcdata.f90 +++ b/src/parsing/parse_calcdata.f90 @@ -713,7 +713,6 @@ subroutine parse_constraint_auto(env,constr,kv,success) allocate (constr%ref(n),source=0.0_wp) constr%ref(:) = real(kv%value_fa(:)) end select - write(*,*) n case ('wscal') !> scaling factor if the wall potential is automatically set up if(kv%id == valuetypes%int)then diff --git a/src/printouts.f90 b/src/printouts.f90 index 7d738c20..7fce00bf 100644 --- a/src/printouts.f90 +++ b/src/printouts.f90 @@ -43,6 +43,10 @@ subroutine confscript_head(vers) write (*,'(3x,''Cite work conducted with this code as'')') write (*,'(/,3x,''• P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192.'')') write (*,'( 3x,''• S.Grimme, JCTC, 2019, 15, 2847-2862.'')') + write (*,'( 3x,''• P.Pracht, S.Grimme, C.Bannwarth, F.Bohle, S.Ehlert,'')') + write (*,'( 3x,'' G.Feldmann, J.Gorges, M.Müller, T.Neudecker, C.Plett,'')') + write (*,'( 3x,'' S.Spicher, P.Steinbach, P.Wesołowski, F.Zeller,'')') + write (*,'( 3x,'' J. Chem. Phys., 2024, 160, 114110.'')') write (*,'(/,3x,''for works involving QCG cite'')') write (*,'(/,3x,''• S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme,'')') write (*,'( 3x,'' JCTC, 2022, 18 (5), 3174-3189.'')') @@ -397,6 +401,11 @@ subroutine crestcite write (*,'(/5x,''• S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme,'')') write (*,'( 5x,'' JCTC, 2022, 18 (5), 3174-3189.'')') write (*,'(/5x,''• P.Pracht, C.Bannwarth, JCTC, 2022, 18 (10), 6370-6385.'')') + write (*,'(/3x,''• P.Pracht, S.Grimme, C.Bannwarth, F.Bohle, S.Ehlert,'')') + write (*,'( 3x,'' G.Feldmann, J.Gorges, M.Müller, T.Neudecker, C.Plett,'')') + write (*,'( 3x,'' S.Spicher, P.Steinbach, P.Wesołowski, F.Zeller,'')') + write (*,'( 3x,'' J. Chem. Phys., 2024, 160, 114110.'')') + write (*,'(/,/)') write (*,'(4x,''GFNn-xTB references:'')') write (*,'(5x,''GFN1-xTB'')')