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Remove PImpl scaffolding from CUDA version of Leap-Frog
2019-08-06
Artem Zhmurov
Remov
e
PImpl scaffolding
f
rom CUDA version of Leap
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
B
er
k
Hess
Add ForceWithShift
F
orces
clas
s
commit
|
commitdiff
|
tree
2019-08-06
Berk Hess
Fix latex formula in r
e
ference manual
commit
|
commitdiff
|
tree
2019-08-06
M
.
E
r
ic Irrgang
Resolve a comp
i
l
er wa
r
ning for the gmxapi Py
t
hon package
.
commit
|
commitdiff
|
tree
2019-08-05
Mar
k
Abraham
Add q
u
ote
commit
|
commitdiff
|
tree
2019-08-05
Berk Hess
Make box const i
n
do_for
c
e()
commit
|
commitdiff
|
tree
2019-08-05
Paul Baue
r
Add replacements for pbc enumeratio
n
s
commit
|
commitdiff
|
tree
2019-08-05
Pa
u
l Bauer
Add free fun
c
ti
o
n
to convert matrix type
commit
|
commitdiff
|
tree
2019-07-25
Kev
i
n Bo
y
d
Add transpose o
p
eration t
o
M
a
t
rix3
x
3
commit
|
commitdiff
|
tree
2019-07-24
Chr
i
stian Blau
Fix HTML sou
r
c
e
documena
t
ion error caused by Gaus
s
Transform3D
commit
|
commitdiff
|
tree
2019-07-24
M
.
Er
i
c
Irrgan
g
Begin new sam
p
le_restraint devel
o
p
m
ent
.
commit
|
commitdiff
|
tree
2019-07-18
M
.
Eric Ir
r
gang
Improve so
m
e documentation f
o
r
m
atting and
spell
i
n
g
.
commit
|
commitdiff
|
tree
2019-07-18
M
.
Eric Irrgang
Re
m
ove
ex
t
ran
e
ous
fil
e
.
commit
|
commitdiff
|
tree
2019-07-18
Paul Bauer
Exte
n
d MDLogger levels
commit
|
commitdiff
|
tree
2019-07-17
Paul Bauer
M
ove metho
d
s out
fr
o
m trjconv
commit
|
commitdiff
|
tree
2019-07-03
Mark
Ab
r
a
ham
Reorder optio
n
s
commit
|
commitdiff
|
tree
2019-06-28
C
hristian Bl
a
u
Add class to look
u
p densit
y
fit
t
i
n
g
amplitu
d
es
commit
|
commitdiff
|
tree
2019-06-20
Christian Blau
Add coordin
a
te scaling cl
a
ss a
n
d ext
e
nd Transl
a
teA
n
dScale
commit
|
commitdiff
|
tree
2019-06-20
Chris
t
ian Blau
All
o
w n
o
n-uniform Gaussi
a
ns
commit
|
commitdiff
|
tree
2019-06-18
P
au
l
Baue
r
Exte
n
d ISerializer
function
a
lity
commit
|
commitdiff
|
tree
2019-05-08
Mark A
b
raham
Provide hook for forks of GROMACS t
o
d
e
s
cri
b
e themselv
e
s
commit
|
commitdiff
|
tree
2019-04-22
Chr
i
stian Blau
Three dimens
i
on
a
l gaus
s
trans
f
o
rm
commit
|
commitdiff
|
tree
2019-04-22
Ch
r
istian
Blau
One
d
imensional G
a
u
s
sia
n
function on latti
c
e
.
commit
|
commitdiff
|
tree
2019-03-25
Mark Abr
a
ham
S
u
pport Ar
r
a
y
Ref of EnumerationAr
r
ay
commit
|
commitdiff
|
tree
2019-03-25
M
.
Eric Irrgang
Rem
o
ve us
e
s of std::iterator m
i
x-in
.
commit
|
commitdiff
|
tree
2019-03-22
Paul
Bauer
Add simple tests fo
r
symb
o
l tabl
e
commit
|
commitdiff
|
tree
2019-03-20
Paul Bauer
Ad
d
simple test t
o
preprocess bond atom
ty
p
e
commit
|
commitdiff
|
tree
2019-03-20
Paul Bauer
Ad
d
test for string compari
s
on
commit
|
commitdiff
|
tree
2019-03-19
Ma
r
k A
b
raha
m
Ad
d
support for
serializing 32
-
bit i
n
t
e
gers
commit
|
commitdiff
|
tree
2019-03-19
C
hr
i
s
tian Blau
densityfitti
n
g - den
s
ity file format (mrc) header
.
commit
|
commitdiff
|
tree
2019-03-19
P
aul Bauer
Fi
x
cas
e
i
n
sens
i
tive st
r
ing compari
s
o
n
commit
|
commitdiff
|
tree
2019-03-19
Ma
r
k Abraham
Fix
clang war
n
in
g
commit
|
commitdiff
|
tree
2019-03-19
M
a
rk Abraha
m
Update E
l
ectricField module
commit
|
commitdiff
|
tree
2019-03-13
P
au
l
Bauer
Ad
d
tests for preprocess atom
t
ypes
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
Refactor t_para
m
to In
t
e
r
act
i
o
nType
commit
|
commitdiff
|
tree
2019-03-08
P
aul Ba
u
er
Refactor preprocess
i
ng
atom types
.
commit
|
commitdiff
|
tree
2019-03-07
M
a
rk Abraham
New tests for
p
d
b2g
m
x and editconf
commit
|
commitdiff
|
tree
2019-03-06
Pa
u
l
B
auer
Ad
d
error
when
manual cannot be built
commit
|
commitdiff
|
tree
2019-02-27
M
a
r
k
A
b
raham
K
e
e
p
niche CMake
v
ariables as advanced
commit
|
commitdiff
|
tree
2019-02-25
Mark Abraham
M
ove code ou
t
of sim_util
.
cpp
commit
|
commitdiff
|
tree
2019-02-15
P
aul Bauer
Fix
me
m
ory leaks
i
n e
d
itco
n
f
commit
|
commitdiff
|
tree
2019-02-14
Mark Abraham
Fi
x
use o
f
selections referring to i
n
de
x
groups
commit
|
commitdiff
|
tree
2019-02-14
Mark Ab
r
a
ham
Reve
r
t change
s
to i
m
plemen
t
ation of ins
e
r
t-molec
u
les
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
Paul Bauer
Refacto
r
rtp renaming
commit
|
commitdiff
|
tree
2019-02-13
Ma
r
k
A
b
raham
Make EnergyOut
p
ut wr
a
pper class
commit
|
commitdiff
|
tree
2019-02-08
Mark Abrah
a
m
Remo
v
e
copy_energy f
r
om energy-wri
t
ing steps
commit
|
commitdiff
|
tree
2019-02-07
Rolan
d
Schulz
Ad
d
s
siz
e
and re
m
ove static_cast
s
commit
|
commitdiff
|
tree
2019-01-25
Mark A
b
rah
a
m
Unify
regex im
p
lemen
t
ation
commit
|
commitdiff
|
tree
2019-01-24
Ch
r
istian
Blau
R
e
move e
x
tra semicolo
n
s causing c
l
ang warnings
.
commit
|
commitdiff
|
tree
2019-01-18
K
evin Boyd
A
d
d t
e
sts for gmx m
i
ndist
commit
|
commitdiff
|
tree
2018-12-20
Da
v
id v
a
n der Spo
e
l
Removed t_topology from
g
mx ms
d
commit
|
commitdiff
|
tree
2018-12-12
Szilár
d
Páll
Impro
v
e DLB report/note
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Use m
o
re const
references in topology code
commit
|
commitdiff
|
tree
2018-12-06
boristim
Updat
e
s to do_dssp
commit
|
commitdiff
|
tree
2018-10-03
Mar
k
Abr
a
ham
Basic modernizat
i
o
n
of
m
d
5 han
d
l
i
n
g
commit
|
commitdiff
|
tree
2018-08-30
C
h
ri
s
tian
B
l
au
Convert essent
i
al dynamics C-struc
t
s
t
o
C++ p
t
1
.
commit
|
commitdiff
|
tree
2018-08-20
Berk
Hess
Make gmx_ga2la_t a proper class
commit
|
commitdiff
|
tree
2018-08-17
B
e
rk Hess
Make pu
l
l pbc a
t
om us
e
Lo
c
al
A
tom
S
et
commit
|
commitdiff
|
tree
2018-08-14
Roland S
c
hulz
Rem
o
v
e
BasicVector
.
as_vec
commit
|
commitdiff
|
tree
2018-08-10
Kev
i
n Boyd
A
dded physical val
i
dation d
o
cu
m
ent to t
h
e d
e
v manu
a
l
.
commit
|
commitdiff
|
tree
2018-08-09
Christian B
l
au
Remove D
e
bug Helpers from Essenti
a
l Dy
n
amics code
.
commit
|
commitdiff
|
tree
2018-08-08
Christian B
l
a
u
Essential dynamics func
t
ion
s
us
e
c
onst-ref for input
.
.
.
commit
|
commitdiff
|
tree
2018-08-08
Christian Bl
a
u
Sp
l
it
essential dyna
m
ics
e
igenve
c
tor
r
e
ad
i
n
g
.
commit
|
commitdiff
|
tree
2018-08-08
Christ
i
a
n Blau
Make e
s
sential dynami
c
s a C++ type
.
commit
|
commitdiff
|
tree