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Add 'addatom' action (#1092)
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* Start addatom

* Init the top writer

* Modified, not stripped

* Finish initial incarnation

* Set up topology

* Enable command

* Add test save files

* If incoming top has pdb or extra amber atom info, make sure placeholder
values are added

* Functions for adding extra amber atom info

* Add test

* Add mass and charge keywords, add test

* 6.27.3. Revision bump for new 'addatom' action.

* Add manual entry for addatom.

* Disable the Jenkins intel build since the node has been offline for a
while.

* Upgrade wrapper document to lyx 2.4 as well.
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drroe authored Jul 12, 2024
1 parent 47ba447 commit 601bc1e
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50 changes: 25 additions & 25 deletions Jenkinsfile
Original file line number Diff line number Diff line change
Expand Up @@ -74,33 +74,33 @@ pipeline {

post { cleanup { deleteDir() } }
}
stage("Linux Intel Serial Build") {
when { expression { return false } }
agent {
docker {
image 'ambermd/cpu-build:latest'
alwaysPull true
label "docker && intel"
// There's no way to have a docker container installed with a licensed
// copy of the Intel compilers, so we need to mount it from the host
// machine. This introduces the constraint that *all* of the Jenkins
// slaves need to have the Intel compilers available at /opt/intel
args "-v /opt/intel:/opt/intel"
}
}
//stage("Linux Intel Serial Build") {
// when { expression { return false } }
// agent {
// docker {
// image 'ambermd/cpu-build:latest'
// alwaysPull true
// label "docker && intel"
// // There's no way to have a docker container installed with a licensed
// // copy of the Intel compilers, so we need to mount it from the host
// // machine. This introduces the constraint that *all* of the Jenkins
// // slaves need to have the Intel compilers available at /opt/intel
// args "-v /opt/intel:/opt/intel"
// }
// }

environment {
MKL_HOME = "/opt/intel/compilers_and_libraries/linux/mkl"
}
// environment {
// MKL_HOME = "/opt/intel/compilers_and_libraries/linux/mkl"
// }

steps {
unstash "source"
sh "./configure --with-netcdf -mkl intel"
sh "make -j4 install"
sh "cd test && make test.showerrors"
}
post { cleanup { deleteDir() } }
}
// steps {
// unstash "source"
// sh "./configure --with-netcdf -mkl intel"
// sh "make -j4 install"
// sh "cd test && make test.showerrors"
// }
// post { cleanup { deleteDir() } }
//}
//stage("Linux PGI serial build") {
// agent {
// docker {
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22 changes: 16 additions & 6 deletions doc/CpptrajManual.lyx
Original file line number Diff line number Diff line change
@@ -1,24 +1,26 @@
#LyX 2.3 created this file. For more info see http://www.lyx.org/
\lyxformat 544
#LyX 2.4 created this file. For more info see https://www.lyx.org/
\lyxformat 620
\begin_document
\begin_header
\save_transient_properties true
\origin unavailable
\textclass article
\use_default_options true
\maintain_unincluded_children false
\maintain_unincluded_children no
\language english
\language_package default
\inputencoding auto
\fontencoding global
\inputencoding auto-legacy
\fontencoding auto
\font_roman "default" "default"
\font_sans "default" "default"
\font_typewriter "default" "default"
\font_math "auto" "auto"
\font_default_family default
\use_non_tex_fonts false
\font_sc false
\font_osf false
\font_roman_osf false
\font_sans_osf false
\font_typewriter_osf false
\font_sf_scale 100 100
\font_tt_scale 100 100
\use_microtype false
Expand Down Expand Up @@ -62,7 +64,9 @@
\suppress_date false
\justification true
\use_refstyle 1
\use_formatted_ref 0
\use_minted 0
\use_lineno 0
\index Index
\shortcut idx
\color #008000
Expand All @@ -78,11 +82,16 @@
\papercolumns 1
\papersides 1
\paperpagestyle default
\tablestyle default
\tracking_changes false
\output_changes false
\change_bars false
\postpone_fragile_content false
\html_math_output 0
\html_css_as_file 0
\html_be_strict false
\docbook_table_output 0
\docbook_mathml_prefix 1
\end_header

\begin_body
Expand Down Expand Up @@ -124,6 +133,7 @@ LatexCommand tableofcontents
\begin_inset CommandInset include
LatexCommand input
filename "cpptraj.lyx"
literal "true"

\end_inset

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