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Fix small leaks in do_md cleanup
2018-12-19
Paul
Bauer
Merge "
M
e
r
g
e relea
s
e-2
0
19 branch into ma
s
ter"
commit
|
commitdiff
|
tree
2018-12-17
Pau
l
Bauer
Add matrix
e
nt
r
y to test external FFTW build
commit
|
commitdiff
|
tree
2018-12-17
Paul Bau
e
r
Fi
x
FFTW build
commit
|
commitdiff
|
tree
2018-12-17
P
a
u
l
B
auer
C
o
py
pa
r
allelisation i
n
fo from old
webpage
commit
|
commitdiff
|
tree
2018-12-14
Paul Bauer
G
R
OMACS 2019 Release candidate
commit
|
commitdiff
|
tree
2018-12-11
Paul Bauer
Properly check for MSV
C
in b
u
ild
s
cri
p
t
commit
|
commitdiff
|
tree
2018-12-10
P
aul Bauer
Use more c
o
nst reference
s
in topolo
g
y code
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
D
i
sab
l
e
gmxapi by
def
a
ult
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Make release notes html only
commit
|
commitdiff
|
tree
2018-12-10
Paul B
a
uer
Cha
n
ge toctre
e
depth
i
n PDF manu
a
l
commit
|
commitdiff
|
tree
2018-12-03
Paul Bauer
Fix e
n
ergy history rea
d
ing
commit
|
commitdiff
|
tree
2018-11-30
Pa
u
l Bauer
Recreate flowchart figur
e
commit
|
commitdiff
|
tree
2018-11-29
P
a
u
l
Bauer
Mor
e
fixes for ImageMagick test scr
i
pt
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Make Im
a
gemagick ava
i
lability more visible
commit
|
commitdiff
|
tree
2018-11-29
Pa
u
l Bauer
Fix reference manual image si
z
es
commit
|
commitdiff
|
tree
2018-11-29
Paul
B
auer
Fix
r
efe
r
ence
m
a
nua
l
doc build
commit
|
commitdiff
|
tree
2018-11-28
Paul Bauer
F
i
x
gcc-8 w
a
rn
i
n
g
s
commit
|
commitdiff
|
tree
2018-11-26
Pau
l
B
a
uer
Fix newline printin
g
in -v
o
u
tput
commit
|
commitdiff
|
tree
2018-11-22
Paul
Bauer
Prepare
f
or
2
01
9
rel
e
ase
c
a
n
didate
commit
|
commitdiff
|
tree
2018-11-22
Pau
l
Bauer
GR
O
M
A
C
S
20
1
9
thi
r
d
b
eta rel
e
as
e
commit
|
commitdiff
|
tree
2018-11-21
P
aul Bauer
Merge branch
r
el
e
ase
-
2018 into release-2019
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
Refine FindSphi
n
x
commit
|
commitdiff
|
tree
2018-11-15
Pau
l
Bauer
Rework GMXAPI
tests
commit
|
commitdiff
|
tree
2018-11-13
P
a
ul Bauer
Add c
o
ol quote
commit
|
commitdiff
|
tree
2018-11-12
P
aul Bauer
Update to prepar
e
f
or 2018
.
5 point r
e
le
a
se
commit
|
commitdiff
|
tree
2018-11-12
Paul
Bauer
Ve
r
sion 2018
.
4
commit
|
commitdiff
|
tree
2018-11-08
Pau
l
Bauer
Give error wh
e
n
r
e
run with identical
f
i
l
e
names
commit
|
commitdiff
|
tree
2018-11-08
Pa
u
l Bauer
I
ssu
e
fatal
error if c
h
eckpoint
does not suit the
.
tpr
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Actually fix gmx helix seg
m
entati
o
n fau
l
t
commit
|
commitdiff
|
tree
2018-11-07
Paul Baue
r
Mark
n
ew cmake va
r
iables a
d
vanced
commit
|
commitdiff
|
tree
2018-11-07
P
aul Bauer
Add g
l
obal
d
irectory
f
or simulation tes
t
inputs
commit
|
commitdiff
|
tree
2018-11-06
P
a
ul Bauer
Fi
x
wro
n
g branch f
o
r regressi
o
n
t
ests
commit
|
commitdiff
|
tree
2018-11-06
Paul
Bauer
Prepare for beta3
commit
|
commitdiff
|
tree
2018-11-06
P
a
ul Ba
u
er
G
ROMACS 2019
second
beta release
commit
|
commitdiff
|
tree
2018-11-05
Pa
u
l Baue
r
F
ix no
n
a
scii
c
h
aracters in manual references
commit
|
commitdiff
|
tree
2018-11-05
P
aul
Bauer
M
a
ke QM/MM code a
l
ways comp
i
le
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Give mor
e
info w
h
e
n trying t
o
build manual
commit
|
commitdiff
|
tree
2018-11-05
P
a
ul Bauer
Fix formatting issue
commit
|
commitdiff
|
tree
2018-11-01
Paul Bau
e
r
P
r
operly def
i
ne B
r
omine in amber fo
r
cefields
commit
|
commitdiff
|
tree
2018-10-31
Paul Bauer
Add equati
o
n numbers
i
n refer
e
nce manua
l
commit
|
commitdiff
|
tree
2018-10-30
Paul Bauer
Cha
n
g
e
T
a
ble
of con
t
e
n
t
s
dept
h
commit
|
commitdiff
|
tree
2018-10-26
P
aul Baue
r
Fix lin
k
format
t
i
n
g
i
n developer m
a
n
u
al
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Up
d
ate user documentation overvi
e
w
commit
|
commitdiff
|
tree
2018-10-25
Paul Bauer
C
han
g
e
d
oc build w
i
thout i
m
age
c
onversion
commit
|
commitdiff
|
tree
2018-10-24
Paul Bauer
Update
Q
M gaussian in
t
erface
commit
|
commitdiff
|
tree
2018-10-24
P
aul Bauer
Fix
M
PI w/o
MPI_IN_P
L
ACE
commit
|
commitdiff
|
tree
2018-10-22
Paul Bau
e
r
Prepare master f
o
r
2
020
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
Prepar
e
for beta
2
commit
|
commitdiff
|
tree
2018-10-22
Paul Bau
e
r
GR
O
M
A
CS 2
0
19 first beta
r
eleas
e
commit
|
commitdiff
|
tree
2018-10-18
Paul
Bauer
Re
m
ove unused file
s
in doc
s
/manual
commit
|
commitdiff
|
tree
2018-10-18
Paul
B
auer
Fix
segmentation
fault in g
m
x hel
i
x
commit
|
commitdiff
|
tree
2018-10-11
P
a
u
l Bauer
Add sh
o
rt
s
ecurity
n
otice
commit
|
commitdiff
|
tree
2018-10-10
Pau
l
Bau
e
r
In
c
lude do
i
strings fro
m
zenodo du
r
ing
r
eleas
e
commit
|
commitdiff
|
tree
2018-10-10
P
aul
B
auer
Wrong na
m
e for report-methods tool
commit
|
commitdiff
|
tree
2018-10-08
Paul Ba
u
e
r
Workaround f
o
r ICC pos
t
sub
m
it bug
commit
|
commitdiff
|
tree
2018-10-03
P
a
ul Bauer
Cha
n
g
e
a
cceptable
p
recision in
m
inimize
r
t
e
st
commit
|
commitdiff
|
tree
2018-10-03
Paul B
a
uer
Di
s
able
G
MXAPI when only b
u
il
d
i
n
g
mdrun
commit
|
commitdiff
|
tree
2018-10-02
Paul Bauer
Fi
x
include formatting in gmxapi
commit
|
commitdiff
|
tree
2018-10-01
P
aul B
a
ue
r
C
h
ange get_atom_index to r
e
turn int
commit
|
commitdiff
|
tree
2018-09-27
Paul B
a
ue
r
Add mindis
t
output file c
h
eck
commit
|
commitdiff
|
tree
2018-09-20
Paul Bauer
Separate methods to cre
a
te localtop and
t
_
t
o
pology
commit
|
commitdiff
|
tree
2018-09-20
Paul Bauer
Al
w
ays use mtop
con
s
t
ructor
commit
|
commitdiff
|
tree
2018-09-17
Paul Bauer
Pr
o
perly initialize
i
def in topologie
s
commit
|
commitdiff
|
tree
2018-09-14
Paul
Bauer
Remove LaTeX file writing from gmx check
commit
|
commitdiff
|
tree
2018-09-14
Paul Bauer
Introduce gmx
r
eport-methods
commit
|
commitdiff
|
tree
2018-09-09
Paul Bau
e
r
Remove
macro
f
or gr
o
up typ
e
i
n topology
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Ch
a
nges
to documentation build
scri
p
t
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Improve stability of p
a
rallel documentation build
commit
|
commitdiff
|
tree
2018-09-03
Paul Ba
u
er
Fix error in documentation
b
u
ild
commit
|
commitdiff
|
tree
2018-09-03
Paul Bauer
A
l
l
o
w
documentati
o
n
t
o build in
parallel
commit
|
commitdiff
|
tree
2018-08-30
Paul
Bauer
More
f
ixes
f
rom
c
lang-t
i
dy-7
commit
|
commitdiff
|
tree
2018-08-28
Paul B
a
u
er
Fix documentatio
n
build with
o
ut
imagemag
i
ck
commit
|
commitdiff
|
tree
2018-08-27
P
a
ul Bauer
Transfe
r
i
n
for
m
ation from old how-to section
commit
|
commitdiff
|
tree
2018-08-23
Paul Baue
r
Update
t
o prepare
f
or
2
018
.
4 point relea
s
e
commit
|
commitdiff
|
tree
2018-08-23
P
a
u
l Bauer
Version
20
1
8
.
3
commit
|
commitdiff
|
tree
2018-08-22
Paul Bauer
Fix t
r
jconv when r
u
nning wi
t
hout a structure file
commit
|
commitdiff
|
tree
2018-08-14
Paul Bauer
Updat
e
d links in
u
ser
g
uide
commit
|
commitdiff
|
tree
2018-08-07
Paul Bauer
Remove duplicate entry f
o
r Doxygen from
dev manual
commit
|
commitdiff
|
tree
2018-08-01
Paul Bauer
F
i
x
-
ski
p
o
p
tion for
gmx rms
commit
|
commitdiff
|
tree
2018-07-30
P
a
ul B
a
uer
Fix b
f
actor
o
utpu
t
commit
|
commitdiff
|
tree
2018-07-24
P
a
ul
B
auer
Change ma
n
ual sect
i
on
on restar
t
s w/o checkp
o
int
commit
|
commitdiff
|
tree
2018-06-08
Paul Ba
u
er
Fix gmx
s
olvate
w
ith multiple solvent molecule types
commit
|
commitdiff
|
tree
2018-06-07
P
aul
Baue
r
Change use of t_inpfile t
o
s
td::ve
c
tor
commit
|
commitdiff
|
tree
2018-06-07
P
au
l
Bauer
Remo
v
e macros in input file r
e
ading
commit
|
commitdiff
|
tree
2018-06-06
P
a
ul Ba
u
er
Fix PQR fil
e
o
utput
commit
|
commitdiff
|
tree
2018-05-30
P
aul Baue
r
Di
s
allow use
o
f empty box info
r
m
a
tio
n
in solvent f
i
l
e
s
commit
|
commitdiff
|
tree
2018-05-04
Paul
B
auer
F
i
x md -cpi -noappend
commit
|
commitdiff
|
tree
2018-04-27
Paul Baue
r
Fix fi
l
e re
a
di
n
g in
g
m
x sa
n
s
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Re
o
r
ga
n
ize
f
iles for
re
f
erence manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Spl
i
t up analysis chapter
i
n reference manual
commit
|
commitdiff
|
tree
2018-04-26
P
a
ul
Bauer
Sp
l
it up spe
c
ial t
o
pics sec
t
i
on in
m
an
u
al
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Split
u
p topolo
g
y section in manual
commit
|
commitdiff
|
tree
2018-04-26
Paul Ba
u
er
Split up alg
o
rithms m
a
nua
l
page
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Add pa
g
e
br
e
aks in
r
ef
e
rence manual
commit
|
commitdiff
|
tree
2018-04-25
Pa
u
l Baue
r
Split
up Interactio
n
functi
o
ns manual p
a
ge
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Change image conversion to on
l
y b
e
build o
n
ce
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
C
onvert manual from LaTeX to
M
arkup
commit
|
commitdiff
|
tree
2018-04-21
P
aul Bauer
Second change tr
a
cking commit
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
In
t
e
rm
e
d
ia
t
e commit to track changes to
m
anual
commit
|
commitdiff
|
tree
2018-04-18
Pa
u
l Bau
e
r
Remove obsolete variable prec gro fi
l
e output
commit
|
commitdiff
|
tree
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