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Fix log file flag output
2019-09-24
Paul Baue
r
Add test for noappend
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Merge branch r
e
lease-2019 into master
commit
|
commitdiff
|
tree
2019-09-24
Paul B
a
u
e
r
Read in TPR
c
har buffer as vector
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Add release n
o
tes for modula
r
s
imulat
o
r
commit
|
commitdiff
|
tree
2019-09-23
Paul Bauer
Fix issues when PME rank
request becomes negati
v
e
commit
|
commitdiff
|
tree
2019-09-23
Paul Bauer
Change MPI
setup to
communica
t
e TPR a
s
buffer
commit
|
commitdiff
|
tree
2019-09-22
P
a
ul
B
a
uer
Remove update flag a
g
ain
commit
|
commitdiff
|
tree
2019-09-19
Pau
l
B
a
uer
Add
b
a
s
ic interfac
e
to run updat
e
o
n
G
PU
commit
|
commitdiff
|
tree
2019-09-19
Pau
l
Ba
u
er
Split up
d
o
_tpx_body functions
commit
|
commitdiff
|
tree
2019-09-18
Paul Ba
u
er
Rea
d
T
P
R file bo
d
y in buffe
r
commit
|
commitdiff
|
tree
2019-09-18
Pau
l
Baue
r
Fix MSVC warni
n
g
commit
|
commitdiff
|
tree
2019-09-17
Paul Bauer
Add deprecation not
e
for 32 bit
commit
|
commitdiff
|
tree
2019-09-16
Paul Bauer
Formatting fixes f
o
r refere
n
ce manua
l
commit
|
commitdiff
|
tree
2019-09-13
Paul B
a
uer
Fix nightly failures
commit
|
commitdiff
|
tree
2019-09-13
Paul Bauer
Add list of unsupported functions
i
n 2020
commit
|
commitdiff
|
tree
2019-09-11
Paul
Bauer
Remove -
s
ub option from trjc
o
n
v
commit
|
commitdiff
|
tree
2019-09-11
Paul Baue
r
Add missing
g
mxapi r
e
q
uirement
s
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Basic
t
o
o
l
cha
i
n
to
f
acil
i
tate G
M
XAPI build
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Dis
a
b
le
f
alse po
s
it
i
v
e
warning in ICC and MSVC
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
Add indication on
how to
e
n
a
b
l
e ImageMagick convert
commit
|
commitdiff
|
tree
2019-09-10
Pau
l
B
a
ue
r
Fix ni
g
htly
b
u
ild
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
Add
m
ethod to extract cl
u
sters from
t
r
aject
o
ry
commit
|
commitdiff
|
tree
2019-09-09
Paul Bauer
Add gm
x
co
n
vert-trj
commit
|
commitdiff
|
tree
2019-08-28
Paul
B
auer
Fix
ret
u
r
n
va
l
ue
commit
|
commitdiff
|
tree
2019-08-28
Paul B
a
uer
Have selection
s
av
a
i
l
ab
l
e f
o
r
mdrun only
commit
|
commitdiff
|
tree
2019-08-28
Paul
B
auer
C
hange toler
a
n
c
e for n
o
rmal mode tests
commit
|
commitdiff
|
tree
2019-08-26
Paul Baue
r
Re
m
ove
sectio
n
checkin
g
api
level
commit
|
commitdiff
|
tree
2019-08-26
P
a
ul Bauer
Remove install
e
d
headers f
r
om CMake
commit
|
commitdiff
|
tree
2019-08-23
Paul Bauer
Removes ch
e
cke
r
for installed files
commit
|
commitdiff
|
tree
2019-08-09
Paul Bauer
Add conversio
n
from legacy
to
mode
r
n
mat
r
i
x type
commit
|
commitdiff
|
tree
2019-08-05
Paul Bauer
Add
r
epla
c
ements for pbc enumerations
commit
|
commitdiff
|
tree
2019-08-05
P
au
l
Bauer
Add free function to
c
onvert ma
t
rix typ
e
commit
|
commitdiff
|
tree
2019-08-01
Paul Bauer
Merge release
-
2
0
19
int
o
master
commit
|
commitdiff
|
tree
2019-07-30
Pau
l
Bauer
A
dd wrapper for ou
t
putadapter methods
commit
|
commitdiff
|
tree
2019-07-24
Pa
u
l Bauer
Fi
x
doxygen in coordianteio fil
e
s
commit
|
commitdiff
|
tree
2019-07-24
P
aul Bauer
Add
o
utputadapters (3/3)
commit
|
commitdiff
|
tree
2019-07-18
Paul Bauer
Extend M
D
Logger lev
e
ls
commit
|
commitdiff
|
tree
2019-07-17
P
aul Bauer
Move methods out f
r
om
trjconv
commit
|
commitdiff
|
tree
2019-07-09
Pa
u
l Bauer
Fix link t
o
a
c
py
p
e rep
o
si
t
or
y
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix postsubm
i
t
commit
|
commitdiff
|
tree
2019-07-08
P
aul B
a
uer
Fix issues found
b
y
clang-ti
d
y 7
commit
|
commitdiff
|
tree
2019-07-02
Paul Bauer
Fix bug in gmx
x
pm
2
ps
commit
|
commitdiff
|
tree
2019-06-20
Paul Bau
e
r
U
s
e ISerializer f
o
r TPR file IO
commit
|
commitdiff
|
tree
2019-06-19
Pa
u
l
Bau
e
r
Split tpr hea
d
er reading read
i
n
g
from tpr
body
commit
|
commitdiff
|
tree
2019-06-18
P
a
ul Baue
r
F
ix g
m
x
dump
commit
|
commitdiff
|
tree
2019-06-18
Paul Bauer
Ex
t
end ISerializer f
u
nctional
i
ty
commit
|
commitdiff
|
tree
2019-06-14
Pa
u
l Bauer
Prepare
for 2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
Paul
B
auer
Version 201
9
.
3
commit
|
commitdiff
|
tree
2019-06-14
P
a
ul B
a
uer
Merge branch release-
2
018 i
n
t
o
release-201
9
commit
|
commitdiff
|
tree
2019-06-12
Pau
l
Bauer
F
i
x qsort not be
i
ng defined on Apple C
l
ang
commit
|
commitdiff
|
tree
2019-06-11
Paul Bau
e
r
F
i
x residue
a
nd mol
e
c
u
le indexing in
selections
commit
|
commitdiff
|
tree
2019-06-11
P
a
ul Ba
u
er
Ex
t
end informatio
n
for
gmxcp
p
sy
n
ta
x
e
rro
r
.
commit
|
commitdiff
|
tree
2019-06-11
Paul B
a
uer
Ad
d
check for too many grid
p
o
i
n
ts in hbo
n
d
commit
|
commitdiff
|
tree
2019-05-29
Pa
u
l Bauer
Version 20
1
8
.
7
commit
|
commitdiff
|
tree
2019-05-27
Paul Bau
e
r
Add more info
for wrong line e
n
dings
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
Fi
x
PQR formatting
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
Fi
x
me
m
brane embedding
commit
|
commitdiff
|
tree
2019-05-23
Paul Baue
r
Add
c
heck
f
or allocating
t
oo
many interaction
s
commit
|
commitdiff
|
tree
2019-05-13
Paul Bauer
Prepare for 2018
.
7
commit
|
commitdiff
|
tree
2019-05-13
Pa
u
l B
a
uer
Fi
x
ma
t
h
f
o
r
matt
i
ng in
re
f
erence m
a
nual
commit
|
commitdiff
|
tree
2019-05-10
Pau
l
Bauer
Remove mor
e
ma
n
u
a
l
memory
man
a
gement
commit
|
commitdiff
|
tree
2019-05-03
P
a
u
l Bauer
Add outp
u
tadapters (2/
3
)
commit
|
commitdiff
|
tree
2019-05-03
Paul Bauer
Repl
a
ce
t
_grp
s
with std:
:
vector
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
Ad
d
outputadapt
e
r
s
(1/3)
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
Add builde
r
f
or
T
rajectoryF
i
leWriter
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
Fix FPE in do_
s
tee
p
commit
|
commitdiff
|
tree
2019-04-26
Pa
u
l Bauer
Add C++ coordinate fi
l
e writing method
.
commit
|
commitdiff
|
tree
2019-04-25
P
aul Ba
u
e
r
Add Interface to change coo
r
dinate file info
commit
|
commitdiff
|
tree
2019-04-18
Paul B
a
uer
Update clang-
t
id
y
to che
c
k
for dangling ref
e
rence
s
commit
|
commitdiff
|
tree
2019-04-17
Paul Bauer
Enabl
e
printing of kn
o
wn issues in commandline
commit
|
commitdiff
|
tree
2019-04-17
P
a
ul Bauer
Cre
a
te gm
x
::c
o
mpat::string_v
i
ew
commit
|
commitdiff
|
tree
2019-04-16
P
a
u
l
Bau
e
r
Refac
t
or t_
p
ind
e
x
commit
|
commitdiff
|
tree
2019-04-16
Paul B
a
ue
r
Prepare
for version 201
9
.
3
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Vers
i
o
n
2019
.
2
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
F
i
x off-by-o
n
e er
r
o
r in gmx
cl
u
st
e
r
commit
|
commitdiff
|
tree
2019-04-07
P
aul Baue
r
Remove t_topology from two pre
p
roces
s
t
ools
commit
|
commitdiff
|
tree
2019-04-04
Pa
u
l Ba
u
er
Update developer gui
d
e
f
or changes to Gerrit
commit
|
commitdiff
|
tree
2019-04-04
Paul Bauer
Fi
x
s
e
gmentation
f
ault wit
h
simul
a
ted anne
a
ling
commit
|
commitdiff
|
tree
2019-04-03
Paul Bauer
F
i
x post sub
m
it
commit
|
commitdiff
|
tree
2019-04-02
Paul B
a
uer
Refactor gp
p
_bond_atomt
y
p
e
commit
|
commitdiff
|
tree
2019-04-02
Paul B
a
u
e
r
A
dd s
t
d
::st
r
i
ng case insensitiv
e
compar
e
commit
|
commitdiff
|
tree
2019-04-02
P
aul
Ba
u
er
Refac
t
or gm
x
_group_t to Simulati
o
nAtom
G
ro
u
ps
commit
|
commitdiff
|
tree
2019-04-02
Paul Bauer
Fix simulate
d
annealing and add test
commit
|
commitdiff
|
tree
2019-03-22
Pa
u
l Bauer
Ad
d
simple tests for sym
b
ol table
commit
|
commitdiff
|
tree
2019-03-20
Paul Bauer
Add simple test to preprocess
b
ond atom ty
p
e
commit
|
commitdiff
|
tree
2019-03-20
P
a
u
l
Baue
r
Add
t
es
t
for strin
g
com
p
ar
i
s
o
n
commit
|
commitdiff
|
tree
2019-03-19
Paul
B
auer
F
i
x case insensitive string compa
r
ison
commit
|
commitdiff
|
tree
2019-03-18
P
a
ul Bauer
Simple tests for C-style s
t
ring comparison
commit
|
commitdiff
|
tree
2019-03-13
P
a
ul Bauer
Add tes
t
s f
o
r prep
r
ocess atom types
commit
|
commitdiff
|
tree
2019-03-13
P
a
ul
B
auer
Remove cu
s
tom
d
a
t
astructure in vsite prep
r
oc
e
s
sing
commit
|
commitdiff
|
tree
2019-03-13
Paul
B
a
u
er
Fix errors ca
u
sed by
automatic rebase
commit
|
commitdiff
|
tree
2019-03-13
Paul B
a
ue
r
Refa
c
tor t_param to Interac
t
ionType
commit
|
commitdiff
|
tree
2019-03-12
Paul Bauer
Fix formatting error in us
e
r
g
u
ide
r
efe
r
en
c
e
commit
|
commitdiff
|
tree
2019-03-08
Paul Bauer
R
e
f
actor preprocessing atom
t
ype
s
.
commit
|
commitdiff
|
tree
2019-03-08
P
a
ul Bauer
M
i
nor refactoring
in v
s
i
te_parm
commit
|
commitdiff
|
tree
2019-03-06
Paul Bauer
Add error w
h
en manua
l
cannot
be built
commit
|
commitdiff
|
tree
2019-03-04
Paul Bau
e
r
Merge "Merge branch
release-
2
01
9
"
commit
|
commitdiff
|
tree
2019-02-27
Pau
l
B
auer
Refac
t
or t_p
a
rams to Inter
a
c
t
ionTypeParameters
commit
|
commitdiff
|
tree
2019-02-25
Pa
u
l Bauer
Re
f
a
c
tor Exclus
i
o
n
Blocks
commit
|
commitdiff
|
tree
2019-02-22
Paul Baue
r
Add tests for Exclusi
o
nBlocks
commit
|
commitdiff
|
tree
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