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Merge pull request #2542 from akohlmey/plumed-update-to-2.7

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Add support plumed2 library version 2.7.0
This commit is contained in:
Axel Kohlmeyer
2020-12-23 19:06:44 -05:00
committed by GitHub
parent 41d6648ac9 8e6b89cc81
commit fb1cc56b2b
4 changed files with 8 additions and 7 deletions
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4
cmake/Modules/Packages/USER-PLUMED.cmake
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@ -55,8 +55,8 @@ if(DOWNLOAD_PLUMED)
endif()
include(ExternalProject)
ExternalProject_Add(plumed_build
URL https://github.com/plumed/plumed2/releases/download/v2.6.1/plumed-src-2.6.1.tgz
URL_MD5 89a9a450fc6025299fe16af235957163
URL https://github.com/plumed/plumed2/releases/download/v2.7.0/plumed-src-2.7.0.tgz
URL_MD5 95f29dd0c067577f11972ff90dfc7d12
BUILD_IN_SOURCE 1
CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
${CONFIGURE_REQUEST_PIC}

3
lib/plumed/Install.py
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@ -17,7 +17,7 @@ parser = ArgumentParser(prog='Install.py',
# settings
version = "2.6.1"
version = "2.7.0"
mode = "static"
# help message
@ -49,6 +49,7 @@ checksums = { \
'2.5.4' : 'f31b7d16a4be2e30aa7d5c19c3d37853', \
'2.6.0' : '204d2edae58d9b10ba3ad460cad64191', \
'2.6.1' : '89a9a450fc6025299fe16af235957163', \
'2.7.0' : '95f29dd0c067577f11972ff90dfc7d12', \
}
# parse and process arguments

4
src/RIGID/fix_shake.cpp
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@ -2542,13 +2542,13 @@ void FixShake::stats()
const auto bcnt = b_count_all[i]/2;
if (bcnt)
mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i,
b_ave_all[i]/bcnt,b_max_all[i]-b_min_all[i],bcnt);
b_ave_all[i]/bcnt/2.0,b_max_all[i]-b_min_all[i],bcnt);
}
for (i = 1; i < na; i++) {
const auto acnt = a_count_all[i]/3;
if (acnt)
mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i,
a_ave_all[i]/acnt,a_max_all[i]-a_min_all[i],acnt);
a_ave_all[i]/acnt/3.0,a_max_all[i]-a_min_all[i],acnt);
}
utils::logmesg(lmp,mesg);
}

4
src/USER-PLUMED/fix_plumed.cpp
View File

@ -78,9 +78,9 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
int api_version=0;
p->cmd("getApiVersion",&api_version);
if ((api_version < 5) || (api_version > 7))
if ((api_version < 5) || (api_version > 8))
error->all(FLERR,"Incompatible API version for PLUMED in fix plumed. "
"Only Plumed 2.4.x, 2.5.x, and 2.6.x are tested and supported.");
"Only Plumed 2.4.x, 2.5.x, 2.6.x, 2.7.x are tested and supported.");
#if !defined(MPI_STUBS)
// If the -partition option is activated then enable