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Martin Kurečka
Plumed AlphaFold
Commits
ad9a23da
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Commit
ad9a23da
authored
7 years ago
by
Giovanni Bussi
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fixed changelog for 2.4.0
parent
aec24ebd
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CHANGES/v2.4.md
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ad9a23da
...
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@@ -127,7 +127,10 @@ Changes from version 2.3 which are relevant for users:
-
Examples in the documentation now have syntax highlighting and links to the documentation of used actions.
-
\r
ef COORDINATIONNUMBER : Added option to have pairwise distance moments of coordination number in the multicolvar module
-
GROMACS patch updated to gromacs-2016.4
-
Implemented HREX for gromacs-2016.4.
-
Added patch for Quantum ESPRESSO 6.2 (thanks to Ralf Meyer).
-
Fixed a bug in
\r
ef LOCAL_AVERAGE which appears when you use SPECIESA and SPECIESB keywords instead of just SPECIES
-
Added possibility to pass
`--kt`
from
\r
ef driver.
Changes from version 2.3 which are relevant for developers:
-
A few fixes has been made to improve exception safety. Although we still cannot declare
...
...
@@ -149,16 +152,11 @@ Changes from version 2.3 which are relevant for developers:
-
environment variable
`LDSO`
has been renamed to
`LDSHARED`
, which is standard in the python community.
-
a
`libplumedWrapper.a`
library is installed as well, that is used in
`--runtime`
patching.
-
pkgconfig files are installed.
Fixes after beta release:
-
Fixed a bug in EDS module for restarts, where accumulated rate was not stored to restart file, leading to convergence problems.
-
(developers)
`plumed config makefile_conf`
can be used to retrieve
`Makefile.conf`
file a posteriori.
-
Added patch for Quantum ESPRESSO 6.2 (thanks to Ralf Meyer).
-
Implemented HREX for gromacs-2016.4.
-
Added possibility to pass
`--kt`
from
\r
ef driver.
-
(developers) Store
`MPIEXEC`
variable at configure time and use it later for running regtests. Notice that in case
-
`plumed config makefile_conf`
can be used to retrieve
`Makefile.conf`
file a posteriori.
-
Store
`MPIEXEC`
variable at configure time and use it later for running regtests. Notice that in case
`MPIEXEC`
is not specified regtests will be run using the command stored in env var
`PLUMED_MPIRUN`
or, if this is
also not defined, using
`mpirun`
.
-
(developers)
Added canonical makefile targets
`check`
and
`installcheck`
. Notice that
`check`
runs checks with
-
Added canonical makefile targets
`check`
and
`installcheck`
. Notice that
`check`
runs checks with
non-installed plumed whereas
`installcheck`
uses the installed one, including its correct program name if it
was personalized (e.g. with suffixes). Notice that this modifies the previously available
`check`
target.
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