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Set buffers appropriately so .xpm files can be read.
2020-03-10
M
.
Eric Ir
r
g
a
ng
Distingu
i
sh Docker
image
s
f
o
r di
f
ferent release requirements
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
E
ric Irrg
a
ng
Manage
t
h
e list
of image t
a
gs in Docker build
s
cript
.
commit
|
commitdiff
|
tree
2020-02-21
M
.
Eric Irrgang
Sim
p
lify GitLab CI Docker
f
il
e
s
.
commit
|
commitdiff
|
tree
2020-01-03
M
.
E
ri
c
Irrgang
Rem
o
ve t
r
a
nsitional li
n
ks
for onli
n
e
gmxapi Python
.
.
.
commit
|
commitdiff
|
tree
2019-12-28
M
.
E
r
ic
I
r
r
g
an
g
Resolve
C
Make a
m
b
iguities for gmxapi Python p
a
ck
a
ge
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
M
.
Er
i
c
I
r
rgang
Update inte
r
sphinx configuration
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
E
r
i
c I
r
rgang
Se
t
S
phinx
default role
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Irrgang
Fi
x
external w
e
b link
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Er
i
c Irr
g
a
ng
Cl
e
an up Sphinx interpreted t
e
xt in t
h
e default role
.
commit
|
commitdiff
|
tree
2019-12-19
M
.
Eri
c
Irrg
a
ng
Add i
s
sue t
r
acking for d
e
prec
a
tions
.
commit
|
commitdiff
|
tree
2019-12-18
M
.
Eric Irrgang
Updat
e
r
e
f
e
renc
e
t
o uncr
u
stify and
c
lang-format
.
commit
|
commitdiff
|
tree
2019-12-17
M
.
Eric I
r
rga
n
g
Be mor
e
specif
i
c
with clang-fo
r
ma
t
suggestions
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric Irrgang
gmxapi
l
andin
g
page
u
p
d
ate
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric
I
r
rgang
gmxap
i
documentation
r
eadability imp
r
ovements
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric I
r
rgang
gmxapi document
a
tion
f
o
r
m
a
ttin
g
imp
r
ovements
.
commit
|
commitdiff
|
tree
2019-12-07
M
.
Eric Irrgang
Finalize gmxa
p
i 0
.
1
commit
|
commitdiff
|
tree
2019-12-06
M
.
E
r
ic Ir
r
gan
g
A
dd notes
o
n
M
PI
wi
t
h gmxap
i
Python
p
ackage
.
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric
I
r
r
g
a
n
g
gmxapi Pyt
h
o
n packa
g
e
usage
p
rose
.
commit
|
commitdiff
|
tree
2019-12-06
M
.
Eric Irrgang
Improve
pytest
f
ixt
u
res for direct
o
r
y
m
anagem
e
nt
.
commit
|
commitdiff
|
tree
2019-11-27
M
.
Eric Irrgan
g
Add gmxapi_extension te
s
ts
to
'tests' target
.
commit
|
commitdiff
|
tree
2019-11-20
M
.
Eric Irrgang
R
emove stub conten
t
from
g
m
x
ap
i
d
ocs
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric Irrgang
Remove extraneous
file
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
Eric Irrgang
A
dd transi
t
i
onal links
for online
gmx
a
pi
P
yth
o
n
package
.
.
.
commit
|
commitdiff
|
tree
2019-11-17
M
.
E
r
i
c
Irrgang
Imp
r
ove
gmxapi Dockerfiles
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Er
i
c Irr
g
ang
Achieve
g
mx
a
p
i fr15
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Irrgang
Updat
e
s
to gmxapi FR
1
5 acce
p
tance tes
t
.
commit
|
commitdiff
|
tree
2019-11-11
M
.
Eric Ir
r
g
ang
Upda
t
e notes and tests reg
a
rding gmx
a
pi acce
p
ta
n
ce
.
.
.
commit
|
commitdiff
|
tree
2019-11-08
M
.
Er
i
c Irrgang
Fix
b
ug introdu
c
ed
by clang-fo
r
mat reformat
.
commit
|
commitdiff
|
tree
2019-11-05
M
.
Eric I
r
rgang
U
p
date googletest
location
i
n COPYING
.
commit
|
commitdiff
|
tree
2019-11-04
M
.
E
ric Irr
g
ang
Update gmx
a
p
i
Pytho
n
doc
u
mentation
i
n
stru
c
tions
.
commit
|
commitdiff
|
tree
2019-11-03
M
.
Eric Irrgang
Update
S
phi
n
x link
.
commit
|
commitdiff
|
tree
2019-11-03
M
.
E
ric Irrgang
Fix typos
.
commit
|
commitdiff
|
tree
2019-11-01
M
.
Eric Irrgang
Fix documentation typo
.
commit
|
commitdiff
|
tree
2019-11-01
M
.
Eric I
r
rgang
Normal
i
ze sample_r
e
st
r
a
i
n
t target names
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eri
c
Irrga
n
g
A
llow validation of the g
e
nerated CM
a
k
e
toolchain file
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric
Ir
r
gang
Improve uniform
i
ty of
O
S X
CM
a
ke configur
a
t
ion
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Irrg
a
ng
Resto
r
e CMake c
o
n
v
enien
c
e
t
arg
e
ts for sample_
r
estraint
.
commit
|
commitdiff
|
tree
2019-10-31
M
.
Eric Irrgang
Ded
u
plicate gm
x
api do
c
umentati
o
n
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
E
r
ic
I
rrg
a
ng
Disable i
t
s
tests when sample_re
s
traint is not the
.
.
.
commit
|
commitdiff
|
tree
2019-10-29
M
.
Eric Irrgang
D
e
c
re
a
se the maxi
m
um
al
l
owed Pyt
h
on
version for gmxapi
.
commit
|
commitdiff
|
tree
2019-10-28
M
.
E
r
i
c
I
rrgang
Up
d
ate bundled
p
ybind
.
commit
|
commitdiff
|
tree
2019-10-27
M
.
Eric Irrgang
Fix C
M
a
k
e
m
es
s
age typo
.
commit
|
commitdiff
|
tree
2019-10-25
M
.
Eric
I
rrg
a
ng
I
m
p
r
ove gmxap
i
m
d
run tes
t
.
commit
|
commitdiff
|
tree
2019-10-23
M
.
Eric Irrg
a
ng
Suppress some o
u
tput whe
n
sam
p
l
e_re
s
traint is
b
uilt
.
.
.
commit
|
commitdiff
|
tree
2019-10-21
M
.
Eric Irrgan
g
Add trajectory
output to md
r
un operation
.
commit
|
commitdiff
|
tree
2019-10-16
M
.
Eric Irrg
a
ng
M
in
o
r tidying to mdrun
.
py
commit
|
commitdiff
|
tree
2019-10-16
M
.
Eric I
r
rgang
Minor
c
le
a
n-up to gmxapi package
.
commit
|
commitdiff
|
tree
2019-10-16
M
.
Eric Irrgang
Upda
t
e
gmxapi
.
vers
i
on mo
d
ule
.
commit
|
commitdiff
|
tree
2019-10-15
M
.
Er
i
c Irrgang
F
ix logic err
o
r in St
a
ti
c
SourceManager i
n
tial
i
zation
.
commit
|
commitdiff
|
tree
2019-10-15
M
.
Eric
I
rrgang
Ad
d
note about
l
ibpython
requireme
n
t
t
o gmx
a
pi in
s
tall
.
.
.
commit
|
commitdiff
|
tree
2019-10-15
M
.
Eric Ir
r
gang
Add generic
c
heck for
gmxapi supp
o
rt lib
r
ary
t
o
Python
.
.
.
commit
|
commitdiff
|
tree
2019-10-14
M
.
Eric Irrgang
Fix logic e
r
ror in
gmxapi
.
version
.
api_is_at
_
least()
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
Eric Irrga
n
g
Update sa
m
pl
e
_restra
i
nt docu
m
entation en
t
ry points
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
Eric Irrg
a
ng
Tes
t
float
a
nd int gmxapi param
e
ter
updates
.
commit
|
commitdiff
|
tree
2019-10-13
M
.
Eric I
r
rgang
U
s
ability upda
t
es fo
r
gm
x
api/docs D
o
cker image
.
commit
|
commitdiff
|
tree
2019-10-12
M
.
Eric Irrg
a
ng
Improve parameter typing
for gmxa
p
i sim
u
lation pa
r
a
meter
.
.
.
commit
|
commitdiff
|
tree
2019-10-08
M
.
Eri
c
Irrgang
Upd
a
t
e handling of CMake policy 68
.
.
commit
|
commitdiff
|
tree
2019-10-07
M
.
Eric Irrgang
Update rpath commen
t
s in sr
c
/api/cp
p
commit
|
commitdiff
|
tree
2019-10-03
M
.
Eric I
r
rgang
Build gmxa
p
i documen
t
ation in ma
i
n GROMAC
S
docume
n
tation
.
commit
|
commitdiff
|
tree
2019-09-16
M
.
Er
i
c Irrg
a
ng
Ad
d
gmxapi release notes
.
commit
|
commitdiff
|
tree
2019-09-15
M
.
Eric Ir
r
g
a
ng
Import gmxa
p
i docs to main G
R
OMACS
d
oc
s
d
irectory
.
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eric
Irrg
a
ng
N
ormalize usag
e
o
f
GMXT
O
OLCHAIN
D
IR in
g
m
xapi se
t
up
.
py
commit
|
commitdiff
|
tree
2019-09-13
M
.
Eri
c
Irrg
a
ng
Do not use gromacs-toolchain in darwi
n
gmxap
i
builds
.
commit
|
commitdiff
|
tree
2019-09-13
M
.
E
r
ic Irrgang
Update g
m
xapi se
t
up
.
p
y
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrga
n
g
Use GROMAC
S
CMake
t
o
o
lcha
i
n file f
o
r gmxa
p
i Py
t
hon
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Er
i
c Irr
g
ang
Add
g
mxapi
.
modify_input operat
i
o
n
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irr
g
ang
Prov
i
d
e
a gm
x
api
.
read_tpr oper
a
tion
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrgang
Update gm
x
api
.
s
i
mulation
.
c
ontext details
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrgang
Allo
w
gmxapi
.
m
d
r
u
n to properly dispatch
s
imul
a
tion
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrgang
Updat
e
gmxapi Python package i
n
fras
t
ructure fo
r
new
.
.
.
commit
|
commitdiff
|
tree
2019-09-11
M
.
Eric Irrgang
Normalize
s
ome testing resources for the Py
t
hon packages
.
commit
|
commitdiff
|
tree
2019-09-10
M
.
Eri
c
Irrgang
Fix parameter key loo
k
-up in gm
x
a
p
i TPR reader
.
commit
|
commitdiff
|
tree
2019-09-10
M
.
Eric
I
rrgang
Ma
k
e gmxcli pytest fixture more robust
.
commit
|
commitdiff
|
tree
2019-09-03
M
.
E
r
ic Irrgang
Python wrappin
g
code for gmxapi md
r
un
bindi
n
gs
.
commit
|
commitdiff
|
tree
2019-08-30
M
.
Eric
I
r
rgang
I
m
po
r
t b
a
se c
o
de for Pytho
n
-driven si
m
ulation from
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
M
.
E
r
ic Irrgan
g
Add sampl
e
_restraint Pyt
h
o
n
tests to `c
h
eck` t
a
rget
.
commit
|
commitdiff
|
tree
2019-08-27
M
.
Eric Irrgang
Remove unused for
w
a
rd declaratio
n
s
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eri
c
Ir
r
gan
g
Rearrange exp
o
sure
o
f gmxapicompat simulati
o
n inpu
t
.
.
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
E
r
ic Irrgang
Move gmxa
p
ic
o
mpat
T
PR tools t
o
lib
g
mxa
p
i
.
commit
|
commitdiff
|
tree
2019-08-26
M
.
Eric
I
rrgang
Red
u
ce art
i
f
icial he
a
de
r
depe
n
dencies i
n
rest
r
a
int
.
.
.
commit
|
commitdiff
|
tree
2019-08-22
M
.
Eric
I
rrgang
C++ code
and
P
ytho
n
bi
n
dings for T
P
R p
a
rameter read
.
.
.
commit
|
commitdiff
|
tree
2019-08-21
M
.
Eric Irrgang
Enable GMXA
P
I by default
.
commit
|
commitdiff
|
tree
2019-08-19
M
.
Eri
c
I
r
r
gang
C
lean up gmx
a
pi documentation bui
l
d
.
commit
|
commitdiff
|
tree
2019-08-19
M
.
Eri
c
Ir
r
gang
Add subgraph a
n
d
while_loop operations
.
commit
|
commitdiff
|
tree
2019-08-14
M
.
E
r
ic I
r
rgang
Fix logic error
in python
_
pa
c
k
a
ging/
s
rc/
C
Ma
k
eLists
.
txt
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eric Irrgang
Minor optimiza
t
ion
t
o `pip install`
in
gmxapi CI build
.
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eric Irrgang
Add initial
.
clang-format file
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eric Irrgang
I
m
p
r
ov
e
s
a
mple_restra
i
nt projec
t
int
e
grati
o
n
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eric Irrgang
Don't
in
s
tall
googletest
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eric Irrgang
M
ap gmx
a
p
i C++ excep
t
ions to Pyth
o
n
ex
c
epti
o
ns
.
commit
|
commitdiff
|
tree
2019-08-12
M
.
E
ric Irr
g
an
g
I
ntroduce
C
o
ntext requirement
.
commit
|
commitdiff
|
tree
2019-08-12
M
.
Eric Irrgang
Separate out
s
om
e
abstract bas
e
classes
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrgang
Add
g
mxap
i
_pytest custo
m
target
t
o
CMake `ch
e
ck` targe
t
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
E
ric Irr
g
ang
All
o
w gm
x
api Python pack
a
ge
t
e
sts to b
e
run from
GROMACS
.
.
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrgang
Let base GR
O
MA
C
S
docker
image be a
l
i
ttle more u
s
eful
.
commit
|
commitdiff
|
tree
2019-08-08
M
.
Eric Irrgang
Re
e
nable
gtest_
m
ain target
.
commit
|
commitdiff
|
tree
2019-08-07
M
.
Eric Irrg
a
ng
Use
g
m
oc
k
and gtest
targ
e
ts from goo
g
letest-release
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrg
a
ng
Separat
e
out Operat
i
on
D
etails
B
ase
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric Irrgang
Convert
t
e
s
t
infrast
r
uctur
e
t
a
rgets to
sta
t
ic library
.
.
.
commit
|
commitdiff
|
tree
2019-08-06
M
.
Eric
Irrgang
Resolve a com
p
iler
wa
r
ning for the gmx
a
pi
Python
package
.
commit
|
commitdiff
|
tree
next