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Remove unused functions from gmxpreprocess
2019-10-18
Paul Bau
e
r
Us
e
clang-ti
d
y-
8
commit
|
commitdiff
|
tree
2019-10-15
P
a
ul Bauer
Fix bug in pr
e
processing
commit
|
commitdiff
|
tree
2019-10-11
Paul B
a
uer
Add helper
t
o
r
euse gene
r
a
t
ed
TPR files
i
n testing
commit
|
commitdiff
|
tree
2019-10-10
Paul Bauer
Basic populat
i
on
of simulatio
n
workload
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
Fix failures i
n
clang-8 nigh
t
l
y build
commit
|
commitdiff
|
tree
2019-09-26
Paul Bauer
Revert "Remove update
fl
a
g again"
commit
|
commitdiff
|
tree
2019-09-25
P
aul Bauer
GROMACS 202
0
f
i
r
s
t
beta re
l
ease
commit
|
commitdiff
|
tree
2019-09-24
Paul
Bauer
A
dd test f
o
r
noa
p
p
e
nd
commit
|
commitdiff
|
tree
2019-09-24
Paul Ba
u
er
M
erge b
r
anch rel
e
ase-20
1
9 into master
commit
|
commitdiff
|
tree
2019-09-24
Paul Ba
u
er
Read in TPR char buffer
a
s
vector
commit
|
commitdiff
|
tree
2019-09-24
Paul
B
a
uer
Add release note
s
for modular simu
l
at
o
r
commit
|
commitdiff
|
tree
2019-09-23
Paul
B
aue
r
Fix issues when PME rank reques
t
becomes neg
a
tive
commit
|
commitdiff
|
tree
2019-09-23
Paul
B
aue
r
Change MPI setup to communica
t
e TPR as buffer
commit
|
commitdiff
|
tree
2019-09-22
Paul Bau
e
r
Remove up
d
ate flag ag
a
in
commit
|
commitdiff
|
tree
2019-09-19
Paul
Baue
r
Add basic inter
f
ace
t
o run update on GPU
commit
|
commitdiff
|
tree
2019-09-19
Pa
u
l Bauer
Split up do_tpx_body functions
commit
|
commitdiff
|
tree
2019-09-18
Paul Bauer
Read TP
R
fil
e
b
ody in buffer
commit
|
commitdiff
|
tree
2019-09-18
Paul Bauer
Fi
x
MSVC wa
r
n
ing
commit
|
commitdiff
|
tree
2019-09-17
Paul Bauer
A
dd
d
eprec
a
tion note for 32 bit
commit
|
commitdiff
|
tree
2019-09-16
Pau
l
Bauer
Formatting fixes fo
r
refere
n
ce manual
commit
|
commitdiff
|
tree
2019-09-13
Paul Bauer
Fix
n
i
ghtly failures
commit
|
commitdiff
|
tree
2019-09-13
P
aul Bauer
A
dd list of unsupp
o
rt
e
d
f
unctions
in 2020
commit
|
commitdiff
|
tree
2019-09-11
Pa
u
l
B
auer
Remo
v
e -sub option from trjconv
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Add missing gmxapi require
m
en
t
s
commit
|
commitdiff
|
tree
2019-09-11
Paul B
a
uer
Basi
c
toolchai
n
t
o
faci
l
ita
t
e
G
MXAPI bui
l
d
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Disa
b
le false
p
o
sitive warning
in ICC a
n
d M
S
VC
commit
|
commitdiff
|
tree
2019-09-10
Paul B
a
u
er
Add i
n
di
c
a
t
i
o
n on how to ena
b
le ImageMa
g
ick co
n
vert
commit
|
commitdiff
|
tree
2019-09-10
Paul Baue
r
Fix nightly bu
i
ld
commit
|
commitdiff
|
tree
2019-09-10
Pau
l
Bauer
A
d
d
meth
o
d to extract clus
t
ers f
r
om trajectory
commit
|
commitdiff
|
tree
2019-09-09
Pa
u
l Bauer
A
dd
gmx convert
-
trj
commit
|
commitdiff
|
tree
2019-08-28
P
a
ul Bauer
F
ix return value
commit
|
commitdiff
|
tree
2019-08-28
Pau
l
Bau
e
r
Have sel
e
ctions
a
vai
l
abl
e
f
or mdrun
o
nly
commit
|
commitdiff
|
tree
2019-08-28
Paul Bauer
Change to
l
era
n
c
e for normal mode
t
ests
commit
|
commitdiff
|
tree
2019-08-26
Paul Bau
e
r
Remove section
c
hec
k
ing api
level
commit
|
commitdiff
|
tree
2019-08-26
Paul Ba
u
er
Remove installed head
e
rs from CM
a
ke
commit
|
commitdiff
|
tree
2019-08-23
Paul
Bauer
Removes
checker for installed files
commit
|
commitdiff
|
tree
2019-08-09
Paul Baue
r
Add conversion
f
rom
l
egac
y
to
mode
r
n matrix ty
p
e
commit
|
commitdiff
|
tree
2019-08-05
Paul
Bauer
Add r
e
p
l
a
cements for pb
c
enume
r
atio
n
s
commit
|
commitdiff
|
tree
2019-08-05
Paul Bauer
Add free
functio
n
to convert matr
i
x type
commit
|
commitdiff
|
tree
2019-08-01
Paul Bauer
Me
r
ge
r
elease-2019
into master
commit
|
commitdiff
|
tree
2019-07-30
Paul Bauer
Ad
d
wrapper for out
p
utadapter
methods
commit
|
commitdiff
|
tree
2019-07-24
Paul
Bau
e
r
F
i
x doxygen in coor
d
ianteio fil
e
s
commit
|
commitdiff
|
tree
2019-07-24
Paul
B
auer
Add o
u
t
putada
p
t
er
s
(
3/3)
commit
|
commitdiff
|
tree
2019-07-18
Pau
l
Bauer
Exte
n
d MDLogger levels
commit
|
commitdiff
|
tree
2019-07-17
Paul Bauer
Move met
h
ods out from trjcon
v
commit
|
commitdiff
|
tree
2019-07-09
Paul Ba
u
er
Fix
l
ink to acpy
p
e repository
commit
|
commitdiff
|
tree
2019-07-09
Pa
u
l
B
auer
Fix postsubmi
t
commit
|
commitdiff
|
tree
2019-07-08
Paul Bauer
F
i
x iss
u
e
s
foun
d
by clang-ti
d
y 7
commit
|
commitdiff
|
tree
2019-07-02
Paul
Ba
u
e
r
Fi
x
bug in gmx xpm2ps
commit
|
commitdiff
|
tree
2019-06-20
Pa
u
l Bauer
Use ISerializer
f
or T
P
R file
IO
commit
|
commitdiff
|
tree
2019-06-19
Paul
B
a
u
er
S
plit tp
r
he
a
d
e
r reading read
i
ng
from tpr body
commit
|
commitdiff
|
tree
2019-06-18
Pa
u
l B
a
uer
Fix g
m
x dump
commit
|
commitdiff
|
tree
2019-06-18
Paul Bauer
E
xten
d
IS
e
riali
z
er functionality
commit
|
commitdiff
|
tree
2019-06-14
P
a
ul
B
auer
P
r
e
par
e
for 2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
Paul Bau
e
r
Version 2019
.
3
commit
|
commitdiff
|
tree
2019-06-14
Paul Bau
e
r
Merge branch r
e
lease-
2
0
18 in
t
o
release-2019
commit
|
commitdiff
|
tree
2019-06-12
Paul Bauer
F
i
x
qsort not being defined on
Apple Cl
a
ng
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
F
i
x
r
e
s
idue and molecule indexi
n
g i
n
s
e
lections
commit
|
commitdiff
|
tree
2019-06-11
Paul
B
auer
Extend information for gmx
c
pp s
y
ntax e
r
ror
.
commit
|
commitdiff
|
tree
2019-06-11
Paul
B
auer
A
dd check for too
m
any grid
p
oint
s
in hbond
commit
|
commitdiff
|
tree
2019-05-29
P
aul Bauer
Version 2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Paul B
a
uer
A
dd more info for wr
o
ng line endi
n
g
s
commit
|
commitdiff
|
tree
2019-05-24
Pa
u
l Bauer
Fix PQR form
a
t
t
ing
commit
|
commitdiff
|
tree
2019-05-24
Paul
Bau
e
r
F
i
x membrane embedding
commit
|
commitdiff
|
tree
2019-05-23
Pa
u
l Bauer
Ad
d
che
c
k for allocating t
o
o many interactions
commit
|
commitdiff
|
tree
2019-05-13
Paul
Bauer
Prepare f
o
r 2018
.
7
commit
|
commitdiff
|
tree
2019-05-13
P
aul Bauer
Fix math
formattin
g
in refere
n
ce
m
anual
commit
|
commitdiff
|
tree
2019-05-10
Paul Baue
r
Remove
more manual memor
y
managemen
t
commit
|
commitdiff
|
tree
2019-05-03
Paul Bauer
Add
o
utputa
d
apter
s
(2/
3
)
commit
|
commitdiff
|
tree
2019-05-03
Paul Bauer
R
e
place t_grps with std::vect
o
r
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
Add
o
utputa
d
apters (1/3
)
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
Add builder for
T
rajectoryFile
W
r
iter
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
Fi
x
F
PE
i
n d
o
_
steep
commit
|
commitdiff
|
tree
2019-04-26
Paul Bauer
Add C++ coordinate file writing met
h
od
.
commit
|
commitdiff
|
tree
2019-04-25
Pau
l
B
a
u
er
Add
Int
e
r
fa
c
e
t
o change coordi
n
ate f
i
le info
commit
|
commitdiff
|
tree
2019-04-18
Paul Bau
e
r
Updat
e
clang
-
tidy to ch
e
c
k
f
o
r danglin
g
r
e
ference
s
commit
|
commitdiff
|
tree
2019-04-17
P
aul Ba
u
er
Ena
b
l
e prin
t
ing
of kno
w
n issues in
commandline
commit
|
commitdiff
|
tree
2019-04-17
Pau
l
Bauer
C
r
eate g
m
x::compat::string_view
commit
|
commitdiff
|
tree
2019-04-16
P
aul Bauer
Ref
a
ctor t_pindex
commit
|
commitdiff
|
tree
2019-04-16
P
aul Bauer
Prep
a
re for version 2
0
1
9
.
3
commit
|
commitdiff
|
tree
2019-04-16
Pa
u
l Baue
r
Version 2019
.
2
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
F
i
x o
f
f-by
-
one er
r
or in gmx cluster
commit
|
commitdiff
|
tree
2019-04-07
Pa
u
l
B
a
uer
Remove
t
_
topo
l
o
gy from
two preprocess tools
commit
|
commitdiff
|
tree
2019-04-04
P
a
ul Bauer
Upda
t
e d
e
velop
e
r guide for changes t
o
Ge
r
ri
t
commit
|
commitdiff
|
tree
2019-04-04
Pa
u
l Baue
r
Fix segmentatio
n
fault with simulated anne
a
ling
commit
|
commitdiff
|
tree
2019-04-03
Paul
Ba
u
er
Fix post subm
i
t
commit
|
commitdiff
|
tree
2019-04-02
Paul Bauer
Refactor
g
pp_bond_atomtyp
e
commit
|
commitdiff
|
tree
2019-04-02
Paul Bauer
Add std::string cas
e
insensit
i
ve compare
commit
|
commitdiff
|
tree
2019-04-02
P
a
ul Ba
u
er
Refactor
g
mx_group
_
t to Simulati
o
n
AtomGro
u
p
s
commit
|
commitdiff
|
tree
2019-04-02
Paul Bauer
Fix simulated annealing and a
d
d
test
commit
|
commitdiff
|
tree
2019-03-22
P
aul B
a
ue
r
Add simple te
s
t
s
for sy
m
bol
ta
b
le
commit
|
commitdiff
|
tree
2019-03-20
Paul Bauer
Add s
i
mple t
e
st to preproc
e
s
s
bond a
t
o
m type
commit
|
commitdiff
|
tree
2019-03-20
Paul Bauer
Add test for string co
m
parison
commit
|
commitdiff
|
tree
2019-03-19
Paul Bauer
Fix case insensitive string comparison
commit
|
commitdiff
|
tree
2019-03-18
Paul Bau
e
r
Simp
l
e
t
ests for C-sty
l
e
string comparis
o
n
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
Add
t
ests for preprocess atom types
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
Remove custom datastru
c
tur
e
i
n
vsite p
r
e
p
rocessing
commit
|
commitdiff
|
tree
2019-03-13
P
a
u
l
B
a
uer
Fix erro
r
s
caused by aut
o
m
a
tic rebase
commit
|
commitdiff
|
tree
2019-03-13
Pa
u
l Baue
r
R
efactor t_par
a
m t
o
InteractionType
commit
|
commitdiff
|
tree
2019-03-12
Paul B
a
u
e
r
Fi
x
formatting error in user guide reference
commit
|
commitdiff
|
tree
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