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GROMACS version 2019.4
2018-12-19
M
.
Eri
c
Irrgang
Restrict number of OpenMP
threads during
te
s
ting
.
commit
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commitdiff
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tree
2018-11-16
M
.
Eric I
r
rg
a
ng
Expa
n
d
g
m
xa
p
i testing to
i
nclude threa
d
-MPI
.
commit
|
commitdiff
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tree
2018-11-16
M
.
Eri
c
Irrgang
Remove e
x
trane
o
u
s
CMak
e
con
f
ig
.
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|
commitdiff
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tree
2018-11-15
M
.
E
r
ic Irrgan
g
Note GMX
_
ENABLE_CCACHE in build system docs
.
commit
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commitdiff
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tree
2018-11-14
M
.
Eric Irrgang
Not
e
GMXAPI CMake
v
ariables and build targ
e
ts
.
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric
I
rrgang
Ful
l
y
d
efi
n
e symbol
s
i
n
restraintp
o
tential
.
h
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric
Ir
r
gan
g
Add
m
i
ssin
g
blame fo
r
restrai
n
t
mod
u
le files
.
commit
|
commitdiff
|
tree
2018-10-19
M
.
Eric
I
rrgang
Document
a
t
ion b
u
g in gmxapi/conte
x
t
.
h
commit
|
commitdiff
|
tree
2018-10-15
M
.
Er
i
c Irr
g
ang
Release
n
o
tes for restra
i
nt m
o
dule and
g
mxapi
.
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric Irrgang
Ig
n
ore pyenv config
f
i
l
e
.
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eri
c
Ir
r
g
ang
Preparati
o
n
for de-dup
l
i
c
a
ting mdrun setup
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgang
A
d
d
s
o
me
"to do"s f
o
r
MDModules and Imp
l
.
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|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrga
n
g
Resolve some lint
e
r war
n
ings
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric
Irrgang
Test signal
i
ng fa
c
ility throug
h
ses
s
ion res
o
u
rc
e
s
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
Eric
Irrgang
Clean up gm
x
api
t
estsupport
output
.
commit
|
commitdiff
|
tree
2018-10-14
M
.
E
ric Irrgan
g
gmx
a
pi::Usa
g
eEr
r
or
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|
commitdiff
|
tree
2018-10-14
M
.
Eric Irrgang
Al
l
ow API
access to
s
imula
t
i
on s
i
gnals
.
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|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrga
n
g
A
d
d gmxapi sess
i
on
r
es
o
urces
.
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|
commitdiff
|
tree
2018-10-12
M
.
Eri
c
Irrgang
Enable res
t
raints facilities
.
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|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrg
a
ng
A
dd API for a
d
din
g
MDMo
d
ules
/ Restraints
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
E
r
i
c Ir
r
gang
I
nitialize f
o
rce vector in P
o
tent
i
a
l
PointData cons
t
ructor
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
Add restrain
t
s framework
.
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|
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|
tree
2018-10-11
M
.
Eric Ir
r
gang
Add gmx
a
pi::Wo
r
kflow
.
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|
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|
tree
2018-10-11
M
.
Eric Irrgan
g
Add gmx
a
pi::Session
.
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|
commitdiff
|
tree
2018-10-10
M
.
Eric Irr
g
ang
gmxapi expect
s
position independent co
d
e
.
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|
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|
tree
2018-10-05
M
.
Er
i
c Irrgang
A
dd g
m
xapi
:
:System
.
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|
commitdiff
|
tree
2018-10-03
M
.
Eric Ir
r
gang
Add gmxapi::Cont
e
xt
.
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|
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|
tree
2018-10-03
M
.
Eric
I
rrgan
g
Com
b
ine
private sectio
n
s of Md
r
unner definition
.
commit
|
commitdiff
|
tree
2018-10-03
M
.
Eric
I
r
rgang
Move mdru
n
mainFunction to client code
.
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|
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|
tree
2018-10-03
M
.
Er
i
c Irrga
n
g
A
dd test
d
a
ta for gmxapi
.
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|
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|
tree
2018-10-03
M
.
Eric Irrgang
Add gmxapi exception
s
.
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|
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|
tree
2018-10-02
M
.
E
r
ic Irrgang
Add
gmxapi:
:
Status
.
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|
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|
tree
2018-09-25
M
.
Er
i
c Irrgang
A
l
low explicit reset of s
i
mu
l
ation
stop cond
i
tion
.
commit
|
commitdiff
|
tree
2018-09-24
M
.
Eri
c
Irrgang
Fix gmxapi::Ve
r
sion test regression
.
commit
|
commitdiff
|
tree
2018-09-23
M
.
Eric Irrgang
Ad
d
gmxapi::
M
DModule
.
commit
|
commitdiff
|
tree
2018-09-19
M
.
Eric Irrgang
Change names of gmxa
p
i::Ver
s
ion functi
o
ns
.
commit
|
commitdiff
|
tree
2018-09-17
M
.
E
r
ic Irrgang
Framework
in whi
c
h
t
o bui
l
d g
m
xapi
.
commit
|
commitdiff
|
tree
2018-09-14
M
.
Eric Irr
g
ang
Rear
r
ange md
r
un
/
r
u
n
ner
.
h
commit
|
commitdiff
|
tree
2018-09-12
M
.
Er
i
c Irrgang
Simpli
f
y add_suff
i
x_
t
o_output_n
a
mes()
commit
|
commitdiff
|
tree
2018-09-10
M
.
Eric Irrgan
g
Remov
e
c
o
n
st from pointers in
t_f
i
len
m
.
commit
|
commitdiff
|
tree
2018-09-05
M
.
Eric I
r
rgang
Adjust loa
d
e
r
p
ath
r
esolution on Mac OS X
.
commit
|
commitdiff
|
tree
2018-08-29
M
.
E
ric Irrgang
Allow extensib
l
e
M
D
Modul
e
s and forcePr
o
viders
.
commit
|
commitdiff
|
tree
2018-08-08
M
.
E
r
ic
Irrgang
Enable ccache c
o
m
p
iler wrapp
e
r
when availa
b
le
.
commit
|
commitdiff
|
tree
2018-08-07
M
.
Eric
I
rrgang
Add s
o
m
e dev
e
loper he
l
p
to
D
evelope
r
Guide
.
commit
|
commitdiff
|
tree
2018-08-01
M
.
Eric Irrgang
Re
m
ove e
x
traneou
s
g
i
tignore
line
.
commit
|
commitdiff
|
tree
2017-09-02
M
.
E
ric I
r
rgang
Remo
v
e m
a
cro that confuses some debuggers
commit
|
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|
tree
2017-09-02
M
.
E
r
ic Irrgang
mak
e
a box paramete
r
c
onst
commit
|
commitdiff
|
tree
2017-08-31
M
.
Eric Irrg
a
ng
Add
more g
i
t
i
gnores
commit
|
commitdiff
|
tree
2017-08-30
M
.
Er
i
c Irrgan
g
n
o
rmalize some
C
hea
d
er includes
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eri
c
I
r
rgan
g
s
m
a
l
l precaution
i
n
c
a
se
*
arg
c
== 0
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric Irrgang
De
c
l
a
re an inpu
t
parameter
cons
t
commit
|
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|
tree
2017-07-27
M
.
Eri
c
Irrg
a
ng
Provide ST
L
make_unique template function
.
commit
|
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|
tree
2017-06-30
M
.
E
r
ic
Irrgang
M
a
rk unmodi
f
ied input
p
aram
e
ter as const
.
commit
|
commitdiff
|
tree
2017-06-29
M
.
Eric Irrgang
Mark u
n
modified inp
u
t parameter co
n
st
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric
I
rrgang
i
gnore OS X Finder
metadata
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|
commitdiff
|
tree
2017-04-22
M
.
Eric Irrgang
so
r
t ig
n
ored file
e
xtensions
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric Irrgang
i
gnore g++
p
recompiler header
output
commit
|
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|
tree
2017-03-17
M
.
Eric Irr
g
ang
Add a
n
extra verbose
t
arget for docs
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|
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|
tree
2016-12-15
M
.
Er
i
c
Irrgan
g
Fix syntax in cmake status message
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|
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|
tree