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Update help printout (#431)
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awvwgk authored Jan 29, 2021
1 parent ecd51be commit 2dc7fba
Showing 3 changed files with 10 additions and 29 deletions.
1 change: 1 addition & 0 deletions README.md
Original file line number Diff line number Diff line change
@@ -142,6 +142,7 @@ features reality:
- S. Spicher ([@sespic](https://github.com/sespic))
- M. Stahn ([@MtoLStoN](https://github.com/mtolston))
- T. Strunk ([@timostrunk](https://github.com/timostrunk))
- J. Stückrath ([@jbstueckrath](https://github.com/jbstueckrath))
- T. Rose ([@Thomas3R](https://github.com/thomas3r))
- J. Unsleber ([@nabbelbabbel](https://github.com/nabbelbabbel))

19 changes: 0 additions & 19 deletions man/xtb.1.adoc
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@@ -167,10 +167,6 @@ NOTE: You can only select *one* runtyp, only the first runtyp will be used
levels from crude, sloppy, loose, normal (default), tight, verytight
to extreme can be chosen

*--optts* ['LEVEL'] ['ROOT']::
call `ancopt(3)` to perform a transition state optimization, may need to
perform a hessian calculation first

*--hess*::
perform a numerical hessian calculation on input geometry

@@ -204,21 +200,6 @@ NOTE: You can only select *one* runtyp, only the first runtyp will be used
*--reactor*::
experimental (6.1 only)

////////////////////////////////////////////////////////////////////////////////
*--gmd*::
performs a molecular dynamics simulation with separate equilibration
and production run
////////////////////////////////////////////////////////////////////////////////

*--siman*::
conformational search by simulated annealing based on molecular
dynamics. Conformers are optimized with `ancopt(3)`.

//////////////
*--screen*::
no idea
//////////////

*--modef* 'INT'::
modefollowing algorithm. 'INT' specifies the mode that should be
used for the modefollowing.
19 changes: 9 additions & 10 deletions src/xhelp.f90
Original file line number Diff line number Diff line change
@@ -24,11 +24,11 @@ subroutine citation(iunit)
" e01493. DOI: 10.1002/wcms.1493",&
"",&
"for GFN2-xTB:",&
"* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,",&
" 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118", &
"for GFN1-xTB:",&
"* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,",&
" 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176",&
"for GFN1-xTB:",&
"* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,",&
" 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118", &
"for GFN0-xTB:",&
"* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.",&
" DOI: 10.26434/chemrxiv.8326202.v1",&
@@ -60,9 +60,11 @@ subroutine citation(iunit)
" DOI: 10.1021/acs.jctc.9b00143", &
"",&
"with help from (in alphabetical order)",&
"C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher, M. Checinski,",&
"S. Dohm, S. Ehlert, S. Ehrlich, F. März, H. Neugebauer, J. Pisarek,",&
"P. Pracht, P. Shushkov, and S. Spicher.",&
"P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher", &
"M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman", &
"C. Lavinge, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer", &
"J. Pisarek, P. Pracht, J. Seibert, P. Shushkov, S. Spicher, M. Stahn", &
"T. Strunk, J. Stückrath, T. Rose, and J. Unsleber", &
""
end subroutine citation

@@ -166,9 +168,6 @@ subroutine help(iunit)
" --metadyn [INT] meta dynamics simulation on start geometry",&
" saving INT snapshots to bias the simulation",&
"",&
" --siman conformational search by simulated annealing based on",&
" molecular dynamics. Conformers are optimized with ancopt.",&
"",&
" --modef INT modefollowing algorithm. INT specifies the mode",&
" that should be used for the modefollowing.",&
"",&
@@ -203,7 +202,7 @@ subroutine help(iunit)
"",&
"export MKL_NUM_THREADS=<NCORE>",&
"export OMP_NUM_THREADS=<NCORE>,1",&
"export OMP_STACKSIZE=1G",&
"export OMP_STACKSIZE=4G",&
"ulimit -s unlimited",&
"",&
"Output Conventions:",&

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