From f4b487c7677c9c228bdc11851bc7f932c5311e38 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Fri, 11 Nov 2022 14:05:41 +0100 Subject: Update docs, use run.sh on travis --- .travis.yml | 41 ++++++++++++++++-------- ChangeLog | 54 +++++++++++++++++++++++++++++++ DESCRIPTION | 4 +-- man/chent.Rd | 102 +++++++++++++++++++++++++++++------------------------------ man/pai.Rd | 58 ++++++++++++++++----------------- man/pp.Rd | 18 +++++------ 6 files changed, 172 insertions(+), 105 deletions(-) diff --git a/.travis.yml b/.travis.yml index 5664e9a..80986f3 100644 --- a/.travis.yml +++ b/.travis.yml @@ -1,15 +1,28 @@ -language: r -cache: packages -r: - - release - - devel -cache: packages -repos: - CRAN: https://cloud.r-project.org - https: https://jranke.github.io/drat -r_packages: - - webchem -github_packages: - - r-lib/covr +language: c +sudo: required +dist: focal + +jobs: + include: + - name: linux + os: linux + +env: + global: + - USE_BSPM="true" + +before_install: + - curl -OLs https://eddelbuettel.github.io/r-ci/run.sh && chmod 0755 run.sh + - ./run.sh bootstrap + +install: + - ./run.sh install_all + +script: + - ./run.sh run_tests + +after_failure: + - ./run.sh dump_logs + after_success: - - Rscript -e 'covr::codecov()' + - travis_wait ./run.sh coverage diff --git a/ChangeLog b/ChangeLog index 5daebcf..458c974 100644 --- a/ChangeLog +++ b/ChangeLog @@ -1,3 +1,57 @@ +commit 6b9d255583aa798482cd02e0a27cda0c7867a39e +Author: Johannes Ranke +Date: 2021-11-26 16:15:21 +0100 + + Update README after switching to reticulate + +commit e7d3077065cd449b234a6b2338efd70a94f94fbd +Author: Johannes Ranke +Date: 2021-11-19 07:38:08 +0100 + + Better approach to skip bcpc on travis, update docs + +commit c9819ab029bb2386d25bfa9be850c9f10478188e +Author: Johannes Ranke +Date: 2021-11-19 02:30:36 +0100 + + Don't run pai example on Travis... + +commit ee867b11c38a6c0d97b999986f78cd014fd2bfd1 +Author: Johannes Ranke +Date: 2021-11-19 01:57:57 +0100 + + Skip BCPC for travis + +commit ebbf0dba2aebb17d07a1974426794a183b48a27e +Author: Johannes Ranke +Date: 2021-11-19 01:27:28 +0100 + + Try webchem from my drat + +commit b6c6b7d3cba18c73c5a0b7ed3c51abc5e1d1f5e0 +Author: Johannes Ranke +Date: 2021-11-19 01:20:44 +0100 + + Cache packages on Travis + +commit 2f0c97b09da92c0a353f0002938e5795c7aa3472 +Author: Johannes Ranke +Date: 2021-11-19 00:29:03 +0100 + + Update README after making main the default branch + +commit 79123acfdd9a9b905a5b177e2b7aa0d604e52267 +Author: Johannes Ranke +Date: 2021-11-19 00:22:03 +0100 + + Add plot example, update static docs + +commit 0056584e5168df75bca159ddf3469aa07457b77d +Author: Johannes Ranke +Date: 2021-11-19 00:18:22 +0100 + + Update tests and logs + commit d032fb8ba7b0827bb896b6d9a07d6449d88cf511 Author: Johannes Ranke Date: 2021-11-18 23:52:32 +0100 diff --git a/DESCRIPTION b/DESCRIPTION index 5793f4b..9cc86b5 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -2,7 +2,7 @@ Package: chents Type: Package Title: Chemical Entities as R Objects Version: 0.3.1 -Date: 2021-11-19 +Date: 2022-11-11 Authors@R: c(person("Johannes", "Ranke", role = c("aut", "cre", "cph"), email = "jranke@uni-bremen.de")) Description: Utilities for dealing with chemical entities and associated @@ -28,4 +28,4 @@ LazyLoad: yes LazyData: yes Encoding: UTF-8 URL: https://github.com/jranke/chents -RoxygenNote: 7.1.2 +RoxygenNote: 7.2.1 diff --git a/man/chent.Rd b/man/chent.Rd index d94452e..15fbc54 100644 --- a/man/chent.Rd +++ b/man/chent.Rd @@ -69,28 +69,28 @@ if (!is.null(caffeine$Picture)) { \section{Methods}{ \subsection{Public methods}{ \itemize{ -\item \href{#method-new}{\code{chent$new()}} -\item \href{#method-try_pubchem}{\code{chent$try_pubchem()}} -\item \href{#method-get_pubchem}{\code{chent$get_pubchem()}} -\item \href{#method-get_rdkit}{\code{chent$get_rdkit()}} -\item \href{#method-get_chyaml}{\code{chent$get_chyaml()}} -\item \href{#method-add_p0}{\code{chent$add_p0()}} -\item \href{#method-add_cwsat}{\code{chent$add_cwsat()}} -\item \href{#method-add_PUF}{\code{chent$add_PUF()}} -\item \href{#method-add_TP}{\code{chent$add_TP()}} -\item \href{#method-add_transformation}{\code{chent$add_transformation()}} -\item \href{#method-add_soil_degradation}{\code{chent$add_soil_degradation()}} -\item \href{#method-add_soil_ff}{\code{chent$add_soil_ff()}} -\item \href{#method-add_soil_sorption}{\code{chent$add_soil_sorption()}} -\item \href{#method-pdf}{\code{chent$pdf()}} -\item \href{#method-png}{\code{chent$png()}} -\item \href{#method-emf}{\code{chent$emf()}} -\item \href{#method-clone}{\code{chent$clone()}} +\item \href{#method-chent-new}{\code{chent$new()}} +\item \href{#method-chent-try_pubchem}{\code{chent$try_pubchem()}} +\item \href{#method-chent-get_pubchem}{\code{chent$get_pubchem()}} +\item \href{#method-chent-get_rdkit}{\code{chent$get_rdkit()}} +\item \href{#method-chent-get_chyaml}{\code{chent$get_chyaml()}} +\item \href{#method-chent-add_p0}{\code{chent$add_p0()}} +\item \href{#method-chent-add_cwsat}{\code{chent$add_cwsat()}} +\item \href{#method-chent-add_PUF}{\code{chent$add_PUF()}} +\item \href{#method-chent-add_TP}{\code{chent$add_TP()}} +\item \href{#method-chent-add_transformation}{\code{chent$add_transformation()}} +\item \href{#method-chent-add_soil_degradation}{\code{chent$add_soil_degradation()}} +\item \href{#method-chent-add_soil_ff}{\code{chent$add_soil_ff()}} +\item \href{#method-chent-add_soil_sorption}{\code{chent$add_soil_sorption()}} +\item \href{#method-chent-pdf}{\code{chent$pdf()}} +\item \href{#method-chent-png}{\code{chent$png()}} +\item \href{#method-chent-emf}{\code{chent$emf()}} +\item \href{#method-chent-clone}{\code{chent$clone()}} } } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-new}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-new}{}}} \subsection{Method \code{new()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$new( @@ -109,8 +109,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-try_pubchem}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-try_pubchem}{}}} \subsection{Method \code{try_pubchem()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$try_pubchem(query, from = "name")}\if{html}{\out{
}} @@ -118,8 +118,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-get_pubchem}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-get_pubchem}{}}} \subsection{Method \code{get_pubchem()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$get_pubchem(pubchem_cid)}\if{html}{\out{
}} @@ -127,8 +127,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-get_rdkit}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-get_rdkit}{}}} \subsection{Method \code{get_rdkit()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$get_rdkit(template = NULL)}\if{html}{\out{
}} @@ -136,8 +136,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-get_chyaml}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-get_chyaml}{}}} \subsection{Method \code{get_chyaml()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$get_chyaml( @@ -148,8 +148,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-add_p0}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-add_p0}{}}} \subsection{Method \code{add_p0()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$add_p0(p0, T = NA, source = NA, page = NA, remark = "")}\if{html}{\out{
}} @@ -157,8 +157,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-add_cwsat}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-add_cwsat}{}}} \subsection{Method \code{add_cwsat()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$add_cwsat(cwsat, T = NA, pH = NA, source = NA, page = NA, remark = "")}\if{html}{\out{
}} @@ -166,8 +166,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-add_PUF}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-add_PUF}{}}} \subsection{Method \code{add_PUF()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$add_PUF( @@ -180,8 +180,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-add_TP}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-add_TP}{}}} \subsection{Method \code{add_TP()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$add_TP(x, smiles = NULL, pubchem = FALSE)}\if{html}{\out{
}} @@ -189,8 +189,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-add_transformation}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-add_transformation}{}}} \subsection{Method \code{add_transformation()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$add_transformation( @@ -205,8 +205,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-add_soil_degradation}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-add_soil_degradation}{}}} \subsection{Method \code{add_soil_degradation()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$add_soil_degradation( @@ -233,8 +233,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-add_soil_ff}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-add_soil_ff}{}}} \subsection{Method \code{add_soil_ff()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$add_soil_ff(target, soils, ff = 1, remark = "", source, page = NA)}\if{html}{\out{
}} @@ -242,8 +242,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-add_soil_sorption}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-add_soil_sorption}{}}} \subsection{Method \code{add_soil_sorption()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$add_soil_sorption( @@ -266,8 +266,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-pdf}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-pdf}{}}} \subsection{Method \code{pdf()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$pdf( @@ -279,8 +279,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-png}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-png}{}}} \subsection{Method \code{png()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$png( @@ -292,8 +292,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-emf}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-emf}{}}} \subsection{Method \code{emf()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{chent$emf(file = paste0(self$identifier, ".emf"), dir = "structures/emf")}\if{html}{\out{
}} @@ -301,8 +301,8 @@ if (!is.null(caffeine$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-clone}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-chent-clone}{}}} \subsection{Method \code{clone()}}{ The objects of this class are cloneable with this method. \subsection{Usage}{ diff --git a/man/pai.Rd b/man/pai.Rd index cec3015..088f5b9 100644 --- a/man/pai.Rd +++ b/man/pai.Rd @@ -41,34 +41,34 @@ if (!is.null(atr$Picture)) { \section{Methods}{ \subsection{Public methods}{ \itemize{ -\item \href{#method-new}{\code{pai$new()}} -\item \href{#method-clone}{\code{pai$clone()}} -} -} -\if{html}{ -\out{
Inherited methods} -\itemize{ -\item \out{}\href{../../chents/html/chent.html#method-add_PUF}{\code{chents::chent$add_PUF()}}\out{} -\item \out{}\href{../../chents/html/chent.html#method-add_TP}{\code{chents::chent$add_TP()}}\out{} -\item \out{}\href{../../chents/html/chent.html#method-add_cwsat}{\code{chents::chent$add_cwsat()}}\out{} -\item \out{}\href{../../chents/html/chent.html#method-add_p0}{\code{chents::chent$add_p0()}}\out{} -\item \out{}\href{../../chents/html/chent.html#method-add_soil_degradation}{\code{chents::chent$add_soil_degradation()}}\out{} -\item \out{}\href{../../chents/html/chent.html#method-add_soil_ff}{\code{chents::chent$add_soil_ff()}}\out{} -\item \out{}\href{../../chents/html/chent.html#method-add_soil_sorption}{\code{chents::chent$add_soil_sorption()}}\out{} -\item \out{}\href{../../chents/html/chent.html#method-add_transformation}{\code{chents::chent$add_transformation()}}\out{} -\item \out{}\href{../../chents/html/chent.html#method-emf}{\code{chents::chent$emf()}}\out{} -\item \out{}\href{../../chents/html/chent.html#method-get_chyaml}{\code{chents::chent$get_chyaml()}}\out{} -\item \out{}\href{../../chents/html/chent.html#method-get_pubchem}{\code{chents::chent$get_pubchem()}}\out{} -\item \out{}\href{../../chents/html/chent.html#method-get_rdkit}{\code{chents::chent$get_rdkit()}}\out{} -\item \out{}\href{../../chents/html/chent.html#method-pdf}{\code{chents::chent$pdf()}}\out{} -\item \out{}\href{../../chents/html/chent.html#method-png}{\code{chents::chent$png()}}\out{} -\item \out{}\href{../../chents/html/chent.html#method-try_pubchem}{\code{chents::chent$try_pubchem()}}\out{} -} -\out{
} -} +\item \href{#method-pai-new}{\code{pai$new()}} +\item \href{#method-pai-clone}{\code{pai$clone()}} +} +} +\if{html}{\out{ +
Inherited methods + +
+}} \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-new}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-pai-new}{}}} \subsection{Method \code{new()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{pai$new( @@ -89,8 +89,8 @@ if (!is.null(atr$Picture)) { } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-clone}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-pai-clone}{}}} \subsection{Method \code{clone()}}{ The objects of this class are cloneable with this method. \subsection{Usage}{ diff --git a/man/pp.Rd b/man/pp.Rd index cd950df..363f9ba 100644 --- a/man/pp.Rd +++ b/man/pp.Rd @@ -27,14 +27,14 @@ An R6 class for holding information about a product with at least one active ing \section{Methods}{ \subsection{Public methods}{ \itemize{ -\item \href{#method-new}{\code{pp$new()}} -\item \href{#method-print}{\code{pp$print()}} -\item \href{#method-clone}{\code{pp$clone()}} +\item \href{#method-pp-new}{\code{pp$new()}} +\item \href{#method-pp-print}{\code{pp$print()}} +\item \href{#method-pp-clone}{\code{pp$clone()}} } } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-new}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-pp-new}{}}} \subsection{Method \code{new()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{pp$new( @@ -49,8 +49,8 @@ An R6 class for holding information about a product with at least one active ing } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-print}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-pp-print}{}}} \subsection{Method \code{print()}}{ \subsection{Usage}{ \if{html}{\out{
}}\preformatted{pp$print()}\if{html}{\out{
}} @@ -58,8 +58,8 @@ An R6 class for holding information about a product with at least one active ing } \if{html}{\out{
}} -\if{html}{\out{}} -\if{latex}{\out{\hypertarget{method-clone}{}}} +\if{html}{\out{}} +\if{latex}{\out{\hypertarget{method-pp-clone}{}}} \subsection{Method \code{clone()}}{ The objects of this class are cloneable with this method. \subsection{Usage}{ -- cgit v1.2.1