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Fixed bug in orires code that was checking too strict.
2019-07-30
Paul Bauer
Add wrapper for out
p
utad
a
pter method
s
commit
|
commitdiff
|
tree
2019-07-24
Pau
l
Bauer
Fix doxygen in coordianteio
f
iles
commit
|
commitdiff
|
tree
2019-07-24
Pa
u
l
B
a
u
er
Add o
u
tp
u
tada
p
ters (3/
3
)
commit
|
commitdiff
|
tree
2019-07-18
Paul B
a
uer
Extend
M
DLogge
r
levels
commit
|
commitdiff
|
tree
2019-07-17
Paul Bauer
Move
m
e
t
h
o
ds out from trjconv
commit
|
commitdiff
|
tree
2019-07-09
P
a
ul Bau
e
r
Fix link to a
c
py
p
e
repositor
y
commit
|
commitdiff
|
tree
2019-07-09
P
a
ul Bauer
Fix
p
ostsubmit
commit
|
commitdiff
|
tree
2019-07-08
P
aul
Bauer
Fix issu
e
s found by cl
a
ng-tidy 7
commit
|
commitdiff
|
tree
2019-07-02
Paul Bauer
Fi
x
bug in gmx
x
pm2ps
commit
|
commitdiff
|
tree
2019-06-20
Pa
u
l
Bauer
Use ISerializer for TPR
file
IO
commit
|
commitdiff
|
tree
2019-06-19
Paul Bau
e
r
Split tpr header r
e
ad
i
n
g
reading
from tp
r
body
commit
|
commitdiff
|
tree
2019-06-18
Paul Bauer
F
i
x
g
m
x dump
commit
|
commitdiff
|
tree
2019-06-18
Paul Bauer
Extend ISerializer f
u
ncti
o
nality
commit
|
commitdiff
|
tree
2019-06-14
P
a
u
l Bauer
P
r
epar
e
for 2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Vers
i
on
2019
.
3
commit
|
commitdiff
|
tree
2019-06-14
Pau
l
Baue
r
M
e
rge branc
h
release-2018 into release-20
1
9
commit
|
commitdiff
|
tree
2019-06-12
Paul
Ba
u
e
r
Fix qsort not being def
i
n
ed on Apple Cla
n
g
commit
|
commitdiff
|
tree
2019-06-11
P
a
ul Ba
u
er
Fix
resi
d
u
e
and
m
ole
c
ule indexing in sel
e
ctions
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Extend inf
o
rmation f
o
r gmxcp
p
s
y
nta
x
error
.
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Ad
d
check for
too many gri
d
p
o
ints
in hbond
commit
|
commitdiff
|
tree
2019-05-29
Paul Ba
u
e
r
Ve
r
sion
2
018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Paul Bauer
Ad
d
more in
f
o for wrong line endings
commit
|
commitdiff
|
tree
2019-05-24
P
a
ul B
a
uer
F
ix PQ
R
formatting
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
Fix membrane emb
e
d
d
ing
commit
|
commitdiff
|
tree
2019-05-23
P
a
ul Bauer
Add ch
e
ck for all
o
cating too many interaction
s
commit
|
commitdiff
|
tree
2019-05-13
Paul Bauer
Prepar
e
for 2
0
18
.
7
commit
|
commitdiff
|
tree
2019-05-13
Paul B
a
uer
Fix math format
t
i
ng in
r
eference man
u
al
commit
|
commitdiff
|
tree
2019-05-10
Pa
u
l Bauer
Rem
o
ve more ma
n
u
a
l
memor
y
ma
n
agement
commit
|
commitdiff
|
tree
2019-05-03
Paul Bauer
Add outp
u
tadapters (2
/
3)
commit
|
commitdiff
|
tree
2019-05-03
Paul Ba
u
er
Replac
e
t_grps with
s
td::vect
o
r
commit
|
commitdiff
|
tree
2019-05-02
Pa
u
l Bauer
Add
outputad
a
pters (1/3)
commit
|
commitdiff
|
tree
2019-05-02
P
a
ul Bauer
A
dd bu
i
lder f
o
r Trajector
y
Fil
e
W
r
i
t
er
commit
|
commitdiff
|
tree
2019-05-02
P
a
ul Bauer
Fix FPE
i
n do_steep
commit
|
commitdiff
|
tree
2019-04-26
Paul Bauer
Add C++
c
oordina
t
e
file wri
t
ing method
.
commit
|
commitdiff
|
tree
2019-04-25
P
a
ul B
a
uer
Ad
d
Interfa
c
e t
o
change coor
d
inate file info
commit
|
commitdiff
|
tree
2019-04-18
Paul Bauer
Update c
l
a
n
g-tidy to check for dang
l
i
n
g
references
commit
|
commitdiff
|
tree
2019-04-17
Paul Bauer
Enab
l
e
pr
i
nting o
f
kno
w
n iss
u
es in co
m
mand
l
i
ne
commit
|
commitdiff
|
tree
2019-04-17
Paul Bau
e
r
C
reate gmx::compa
t
::s
t
ring_vie
w
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Refac
t
o
r
t_pinde
x
commit
|
commitdiff
|
tree
2019-04-16
Paul B
a
uer
Pre
p
are for
v
er
s
i
on
2
019
.
3
commit
|
commitdiff
|
tree
2019-04-16
Pau
l
Baue
r
Versi
o
n
2019
.
2
commit
|
commitdiff
|
tree
2019-04-16
Paul Ba
u
er
Fix off-by-one er
r
or
in gmx cl
u
ster
commit
|
commitdiff
|
tree
2019-04-07
Paul Ba
u
er
Remov
e
t
_
topology
from
two preprocess tools
commit
|
commitdiff
|
tree
2019-04-04
Paul Ba
u
er
Up
d
a
t
e
de
v
el
o
p
er gu
i
de for
c
hanges to
G
errit
commit
|
commitdiff
|
tree
2019-04-04
Paul
Baue
r
Fix segmentation fault w
i
t
h
simul
a
t
e
d annealing
commit
|
commitdiff
|
tree
2019-04-03
Paul Bauer
Fix po
s
t submi
t
commit
|
commitdiff
|
tree
2019-04-02
Paul Bauer
Refactor gpp
_
bon
d
_ato
m
type
commit
|
commitdiff
|
tree
2019-04-02
Paul
B
a
uer
A
d
d std::string
case insensitive
c
ompare
commit
|
commitdiff
|
tree
2019-04-02
Paul Bauer
Refactor
g
mx_gro
u
p_t to SimulationAtomGro
u
p
s
commit
|
commitdiff
|
tree
2019-04-02
Paul Ba
u
er
Fix simulated annealing and a
d
d test
commit
|
commitdiff
|
tree
2019-03-22
Pa
u
l Bauer
Add simple
t
ests for symbol ta
b
le
commit
|
commitdiff
|
tree
2019-03-20
Paul
B
auer
Add sim
p
le
t
est
to pre
p
r
o
c
e
ss b
o
nd atom ty
p
e
commit
|
commitdiff
|
tree
2019-03-20
P
a
ul Bauer
Add test for string compa
r
ison
commit
|
commitdiff
|
tree
2019-03-19
Paul Ba
u
er
F
i
x case insen
s
itive
string comparison
commit
|
commitdiff
|
tree
2019-03-18
Paul Bauer
Simple tests f
o
r
C-style
s
tring
c
omparison
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
Add t
e
sts for pre
p
r
o
c
e
ss atom typ
e
s
commit
|
commitdiff
|
tree
2019-03-13
P
a
ul Bauer
R
emove custom data
s
truct
u
re in vs
i
te pr
e
processing
commit
|
commitdiff
|
tree
2019-03-13
Paul
B
auer
Fix errors caused by
a
u
t
omati
c
rebase
commit
|
commitdiff
|
tree
2019-03-13
P
a
u
l Bauer
Refactor t_p
a
ram
to I
n
t
e
ractionT
y
pe
commit
|
commitdiff
|
tree
2019-03-12
Paul
Bauer
Fix formattin
g
error i
n
user guid
e
r
eference
commit
|
commitdiff
|
tree
2019-03-08
Pa
u
l
Bauer
Refactor pr
e
processing atom
t
ypes
.
commit
|
commitdiff
|
tree
2019-03-08
Pa
u
l Bauer
Minor r
e
fa
c
torin
g
in
v
si
t
e
_parm
commit
|
commitdiff
|
tree
2019-03-06
Paul B
a
uer
Add error when man
u
al cannot be buil
t
commit
|
commitdiff
|
tree
2019-03-04
Paul Bauer
Merg
e
"
M
e
r
ge branch release-
2
019
"
commit
|
commitdiff
|
tree
2019-02-27
Paul Bauer
Refactor t_params to
I
nteractionTypeParamet
e
rs
commit
|
commitdiff
|
tree
2019-02-25
P
a
ul Baue
r
R
e
factor Exclusi
o
nBl
o
cks
commit
|
commitdiff
|
tree
2019-02-22
Paul
B
au
e
r
Add tests
for Exclu
s
ionBlocks
commit
|
commitdiff
|
tree
2019-02-21
Paul Baue
r
Reorganize release notes
commit
|
commitdiff
|
tree
2019-02-21
Paul Baue
r
Ref
a
ctor t_moli
n
fo to MoleculeInf
o
rmation clas
s
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
Merge "
M
erge branch
'release-2
0
1
9
'
i
nto
m
a
ster"
commit
|
commitdiff
|
tree
2019-02-20
Paul Baue
r
Merge branch 'rele
a
se
-
2019' into master
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
Versio
n
2018
.
6
commit
|
commitdiff
|
tree
2019-02-20
Paul B
a
uer
Fix
release note
s
form
a
t
t
i
n
g
commit
|
commitdiff
|
tree
2019-02-19
Paul
B
auer
Prepa
r
e for 2019
.
2
commit
|
commitdiff
|
tree
2019-02-19
Paul Bauer
Change icc-18 to no-hwloc
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
Fi
x
memory leaks in editconf
commit
|
commitdiff
|
tree
2019-02-15
Paul B
a
ue
r
Fix memory issues in prepr
o
ces
s
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
Re
f
actor vsite top
o
l
o
gy
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
Version 2
0
1
9
.
1
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
Fix tune_p
m
e
commit
|
commitdiff
|
tree
2019-02-13
Paul Bauer
Refactor rt
p
renami
n
g
commit
|
commitdiff
|
tree
2019-02-13
Paul
Bauer
M
o
v
e simulated temperin
g
default se
t
ting
commit
|
commitdiff
|
tree
2019-02-12
P
a
ul Bauer
Re
f
ac
t
or special bonds
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
Re
f
actor t_rbonded
a
nd
t
_rbondeds
commit
|
commitdiff
|
tree
2019-02-12
P
aul Bauer
Refact
o
r t
_
r
estp
commit
|
commitdiff
|
tree
2019-02-11
Paul
B
a
uer
Refactor t_hack
to Molecu
l
ePatches
commit
|
commitdiff
|
tree
2019-02-11
P
aul
B
auer
Fix bu
g
in residue type readi
n
g
commit
|
commitdiff
|
tree
2019-02-09
Pa
u
l Ba
u
er
Change nightly matrix label to not use hw
l
o
c
commit
|
commitdiff
|
tree
2019-02-06
Paul Bauer
Refactor t_hac
k
blo
c
k
commit
|
commitdiff
|
tree
2019-02-04
Paul Baue
r
Fi
x
segmentation fa
u
lt in
minimize
commit
|
commitdiff
|
tree
2019-01-24
Paul
Bauer
Ch
a
nge
g
cov to run on bs-mic
commit
|
commitdiff
|
tree
2019-01-24
Paul
B
a
u
er
Change gc
o
v
t
o run
on bs-mic
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Fix bug
introd
u
ce
d
in
9c2eb03b
commit
|
commitdiff
|
tree
2019-01-23
Paul B
a
u
e
r
Change gc
o
v to run on bs-mic
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Introduce st
r
ing comparison
f
u
nct
i
on
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Move QMMM charge setti
n
g to gr
o
mpp
commit
|
commitdiff
|
tree
2019-01-22
Paul Bauer
P
repare for 2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
P
a
ul Bau
e
r
Version 201
8
.
5
commit
|
commitdiff
|
tree
2019-01-21
Paul Bauer
Re
f
actor Resid
u
eT
y
pes
commit
|
commitdiff
|
tree
2019-01-18
Paul Bauer
Ch
a
nge o
n
e gmx_
m
top_
t
atom l
o
o
p
to C
+
+
commit
|
commitdiff
|
tree
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