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Updates to math/vec.h
2019-06-20
Paul
Bauer
Use I
S
e
r
ializer for TPR file IO
commit
|
commitdiff
|
tree
2019-06-19
Paul Bauer
Sp
l
it
tpr he
a
d
e
r reading read
i
ng from
tpr body
commit
|
commitdiff
|
tree
2019-06-18
P
aul B
a
uer
F
ix
gmx dum
p
commit
|
commitdiff
|
tree
2019-06-18
Paul
B
auer
Extend ISerializer f
u
nction
a
lity
commit
|
commitdiff
|
tree
2019-05-13
Paul Bauer
F
ix ma
t
h formatting in reference manu
a
l
commit
|
commitdiff
|
tree
2019-05-10
Paul Baue
r
Remove more manu
a
l memo
r
y management
commit
|
commitdiff
|
tree
2019-05-03
Paul Bau
e
r
Add outputadap
t
ers (2/3)
commit
|
commitdiff
|
tree
2019-05-03
Paul Bauer
R
eplace
t
_grps w
i
th std::vector
commit
|
commitdiff
|
tree
2019-05-02
Paul Baue
r
Add out
p
utadapte
r
s (1/3)
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
Add bu
i
l
d
er
f
or T
r
a
jectoryFileWr
i
ter
commit
|
commitdiff
|
tree
2019-04-26
P
aul
Baue
r
A
dd C++ coordinate file
writing metho
d
.
commit
|
commitdiff
|
tree
2019-04-25
Paul Bauer
A
d
d Interface
t
o chan
g
e coor
d
inate fi
l
e
info
commit
|
commitdiff
|
tree
2019-04-18
P
a
ul
B
auer
Up
d
ate clan
g
-tid
y
to
c
heck for dangling references
commit
|
commitdiff
|
tree
2019-04-17
Pau
l
Baue
r
Enable
pr
i
nting
of kn
o
wn issues i
n
c
o
mmand
l
in
e
commit
|
commitdiff
|
tree
2019-04-17
Paul
B
a
uer
Create gmx::
c
ompat::strin
g
_vi
e
w
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
R
e
factor t_pindex
commit
|
commitdiff
|
tree
2019-04-07
P
aul Baue
r
Remove
t
_t
o
pol
o
gy fr
o
m two preprocess
t
oo
l
s
commit
|
commitdiff
|
tree
2019-04-04
Pa
u
l Ba
u
e
r
Upd
a
te developer guide for chang
e
s to Gerrit
commit
|
commitdiff
|
tree
2019-04-03
Paul B
a
uer
Fix po
s
t s
u
bmit
commit
|
commitdiff
|
tree
2019-04-02
Pa
u
l Bauer
Refactor gpp_bond_atomt
y
pe
commit
|
commitdiff
|
tree
2019-04-02
Paul Bau
e
r
A
d
d std:
:
string ca
s
e
i
n
sensitive
co
m
p
a
re
commit
|
commitdiff
|
tree
2019-04-02
Paul Ba
u
e
r
R
efactor gmx
_
group_t to
S
imu
l
ationAtomGr
o
u
p
s
commit
|
commitdiff
|
tree
2019-04-02
Pa
u
l Baue
r
Fix simulated
a
nnealing and
add test
commit
|
commitdiff
|
tree
2019-03-22
Paul Bauer
A
d
d simple te
s
ts for symb
o
l ta
b
le
commit
|
commitdiff
|
tree
2019-03-20
Paul Bauer
Add
s
imp
l
e test t
o
p
r
eproc
e
ss bond atom type
commit
|
commitdiff
|
tree
2019-03-20
P
a
ul Bauer
Add test f
o
r
s
tr
i
ng compar
i
son
commit
|
commitdiff
|
tree
2019-03-19
Paul
B
aue
r
Fix case in
s
en
s
it
i
v
e
st
r
ing comparison
commit
|
commitdiff
|
tree
2019-03-18
Pa
u
l B
a
uer
Simple tests for C-style
s
tring c
o
mpar
i
son
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
Add
t
e
sts f
o
r prepr
o
cess atom types
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
R
e
m
ove cus
t
om datastructure in
v
site preprocessing
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
Fi
x
e
r
ror
s
ca
u
sed by aut
o
matic reba
s
e
commit
|
commitdiff
|
tree
2019-03-13
Pau
l
Bauer
Refa
c
to
r
t_param to Interacti
o
nType
commit
|
commitdiff
|
tree
2019-03-08
Paul Bauer
Refac
t
or pr
e
p
r
ocessing atom types
.
commit
|
commitdiff
|
tree
2019-03-08
Paul B
a
uer
Minor re
f
actori
n
g in vsite_
p
arm
commit
|
commitdiff
|
tree
2019-03-04
Paul Baue
r
Merge "Merge branch release-2019"
commit
|
commitdiff
|
tree
2019-02-27
P
a
ul Bauer
Refactor t
_
params to InteractionTypeParam
e
ters
commit
|
commitdiff
|
tree
2019-02-25
Pa
u
l Bau
e
r
Ref
a
ctor ExclusionBlocks
commit
|
commitdiff
|
tree
2019-02-22
Paul Bauer
Add tests fo
r
Ex
c
lusionBlocks
commit
|
commitdiff
|
tree
2019-02-21
Paul B
a
ue
r
Reorganize release notes
commit
|
commitdiff
|
tree
2019-02-21
Pau
l
Bau
e
r
Refactor t_molinfo to MoleculeInf
o
rmation class
commit
|
commitdiff
|
tree
2019-02-20
Paul
Ba
u
er
M
erg
e
"
M
erge branch 're
l
ease-20
1
9
'
i
nto master"
commit
|
commitdiff
|
tree
2019-02-20
Pa
u
l Ba
u
er
Merge branch 'release-2019' into master
commit
|
commitdiff
|
tree
2019-02-20
Paul Ba
u
er
F
i
x
releas
e
notes formatt
i
ng
commit
|
commitdiff
|
tree
2019-02-19
Paul Bauer
P
r
epare for
2
019
.
2
commit
|
commitdiff
|
tree
2019-02-15
Paul
Bauer
Fix memory
leaks in editconf
commit
|
commitdiff
|
tree
2019-02-15
Paul
Bauer
F
i
x
me
m
ory issues in prep
r
ocess
commit
|
commitdiff
|
tree
2019-02-15
Paul
Bauer
R
efactor v
s
ite topology
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
V
ersion 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
Paul
B
auer
Fix tune_pme
commit
|
commitdiff
|
tree
2019-02-13
Pa
u
l Bauer
Re
f
actor r
t
p renaming
commit
|
commitdiff
|
tree
2019-02-13
Paul Ba
u
er
Mo
v
e simulated tempering default
s
etting
commit
|
commitdiff
|
tree
2019-02-12
Pau
l
B
a
uer
Refac
t
or s
p
e
c
ial
bon
d
s
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
Refactor t_rbonded
a
n
d t_rbon
d
eds
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
Refacto
r
t
_
restp
commit
|
commitdiff
|
tree
2019-02-11
Paul Bauer
R
efac
t
or t
_
ha
c
k t
o
Molecule
P
atc
h
es
commit
|
commitdiff
|
tree
2019-02-11
Paul
B
auer
Fix bug in
r
esidue t
y
pe reading
commit
|
commitdiff
|
tree
2019-02-09
P
au
l
Baue
r
Change nightly
m
atrix label to not
u
se hwloc
commit
|
commitdiff
|
tree
2019-02-06
Paul Bau
e
r
Re
f
act
o
r t_hackb
l
ock
commit
|
commitdiff
|
tree
2019-02-04
P
aul Bauer
Fix se
g
mentation fault in mini
m
ize
commit
|
commitdiff
|
tree
2019-01-24
Paul Bauer
Cha
n
ge
gcov to r
u
n o
n
bs-mi
c
commit
|
commitdiff
|
tree
2019-01-24
Paul
B
auer
Change
gcov to run on
b
s-mic
commit
|
commitdiff
|
tree
2019-01-23
Pa
u
l
Bauer
F
i
x bug introdu
c
ed in 9c2eb03b
commit
|
commitdiff
|
tree
2019-01-23
Paul Bau
e
r
Change gc
o
v
t
o run
o
n
bs-mic
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
I
n
t
r
o
d
uce string comparis
o
n
function
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Move QMMM
c
harge s
e
t
t
i
n
g
t
o g
r
ompp
commit
|
commitdiff
|
tree
2019-01-22
Paul Bauer
Prepare
f
or 2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
P
a
u
l Bauer
V
e
r
sion 2018
.
5
commit
|
commitdiff
|
tree
2019-01-21
Paul Bauer
Refactor ResidueTypes
commit
|
commitdiff
|
tree
2019-01-18
P
a
ul Bauer
C
h
ange
o
ne gmx_mtop_t atom loop to C++
commit
|
commitdiff
|
tree
2019-01-17
Paul Bauer
Chan
g
e
R
esidueTypes to
c
la
s
s
commit
|
commitdiff
|
tree
2019-01-16
P
a
ul Bauer
Fix
m
emory leak in so
l
v
ate
commit
|
commitdiff
|
tree
2019-01-15
Paul Bauer
Remove
r
aw
point
e
r
s in
i
n
d
e
x han
d
l
ing
commit
|
commitdiff
|
tree
2019-01-14
Paul Bauer
Ref
a
ctor A
t
omPropertie
s
i
n
to
C
+
+
commit
|
commitdiff
|
tree
2019-01-11
Paul Bauer
Make AtomProperties
c
l
a
ss with Impl
commit
|
commitdiff
|
tree
2019-01-10
Pau
l
Baue
r
F
ix strin
g
handling in v
m
dio
commit
|
commitdiff
|
tree
2019-01-10
Paul Bauer
A
d
d mtop comparison function
commit
|
commitdiff
|
tree
2019-01-09
Pau
l
Bau
e
r
F
ix
u
ncrustify complaining about files
commit
|
commitdiff
|
tree
2019-01-07
Paul B
a
u
e
r
R
e
use Sphinx e
n
viron
m
ent again
commit
|
commitdiff
|
tree
2019-01-07
Paul B
a
uer
Remove DOI entri
e
s
w
hen not
o
n release patch
commit
|
commitdiff
|
tree
2019-01-04
Pa
u
l Ba
u
er
Change gmx_localtop_t to
C
++
commit
|
commitdiff
|
tree
2018-12-31
P
aul
B
auer
Pre
p
are for 2019
.
1
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
G
ROMACS 2019 rel
e
ase
commit
|
commitdiff
|
tree
2018-12-31
P
a
ul Bauer
Mer
g
e branch release
-
20
1
8 i
n
to release-2019
commit
|
commitdiff
|
tree
2018-12-27
Paul Bauer
D
ocu
m
en
t
OpenCL
timer iss
u
e
.
commit
|
commitdiff
|
tree
2018-12-22
P
aul Bauer
Fix
m
drun -n
b
G
PU
on no
n
-gpu builds
commit
|
commitdiff
|
tree
2018-12-19
Paul
Baue
r
M
e
rge "Merge release-2019 br
a
nch into
master"
commit
|
commitdiff
|
tree
2018-12-17
P
aul Bauer
Ad
d
matrix
e
ntry to t
e
st externa
l
F
F
TW
b
uild
commit
|
commitdiff
|
tree
2018-12-17
Paul Bauer
F
ix FFTW
b
uild
commit
|
commitdiff
|
tree
2018-12-17
Pau
l
B
a
uer
Copy parallelisation info from old webpage
commit
|
commitdiff
|
tree
2018-12-17
Paul
Bauer
Mer
g
e br
a
nch
release-
2
018 into releas
e
-2019
commit
|
commitdiff
|
tree
2018-12-14
Paul Ba
u
er
G
ROM
A
CS 2019 Re
l
ease ca
n
didat
e
commit
|
commitdiff
|
tree
2018-12-11
P
a
ul Bauer
P
rope
r
l
y
check for MSVC in
build scrip
t
commit
|
commitdiff
|
tree
2018-12-10
Paul
Bauer
Use
m
ore const references in topology
c
ode
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
D
i
sabl
e
gmxapi by d
e
fa
u
lt
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Ma
k
e
relea
s
e notes html only
commit
|
commitdiff
|
tree
2018-12-10
P
a
u
l Bauer
Change to
c
tree depth
in PDF manual
commit
|
commitdiff
|
tree
2018-12-03
P
aul Bauer
F
i
x
e
nergy history readi
n
g
commit
|
commitdiff
|
tree
2018-11-30
Paul Bauer
Recrea
t
e flowchart figur
e
commit
|
commitdiff
|
tree
2018-11-29
Paul
Ba
u
er
M
ore f
i
xes for
I
m
ageMagic
k
test
s
cript
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fix energy histor
y
reading
commit
|
commitdiff
|
tree
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