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Allow more granularity for public interfaces in build tree.
2020-08-18
M
.
Eric
Irrgang
Allow mor
e
granularity
for publ
i
c int
e
rf
a
ces in buil
d
.
.
.
commit
|
commitdiff
|
tree
2020-08-03
M
.
Er
i
c
Irrgang
Prevent failed commandline
_
operation from pub
l
i
s
hing
.
.
.
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric
Irrgang
Minor ad
d
it
i
ons to gm
x
api ins
t
all
.
rst
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric Ir
r
gang
Use imp
o
rtlib
_
resources in Python
3
.
6
images
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irrgang
Normal
i
ze do
c
ker
i
mage
n
am
e
s
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Er
i
c Irrgang
Fix som
e
minor t
y
pesett
i
ng
is
s
u
e
s
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
E
r
ic Irrgang
Im
p
rove install docs links
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric I
r
rgan
g
Mov
e
sourc
e
s
f
o
r libgmxap
i
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
Remove di
s
a
b
l
e
d tes
t
for sup
e
rseded
f
eature
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
Er
i
c Ir
r
g
a
ng
Ignore a generat
e
d
f
ile
.
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric
Irrgang
Us
e
GMXA
P
I CMake
o
ption
g
uard for gmxapi target
d
ecl
a
ration
.
commit
|
commitdiff
|
tree
2020-07-15
M
.
Er
i
c
Irrgan
g
Begin mov
i
ng installed interface to
`
a
p
i
/
`
commit
|
commitdiff
|
tree
2020-07-10
M
.
Eri
c
I
r
rgang
Fix libgromacs CMake targe
t
ins
t
all syntax
.
commit
|
commitdiff
|
tree
2020-07-01
M
.
Eric Irrgang
Cle
a
n
u
p simulatorbui
l
der
.
h
commit
|
commitdiff
|
tree
2020-06-27
M
.
E
r
ic Ir
r
gang
A
dd mi
s
si
n
g AB
I
heade
r
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
I
rrgang
I
m
pl
e
ment
S
imu
l
atorBui
l
d
er
.
add() fo
r
B
oxDe
f
ormationHandle
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use T
o
pologyD
a
ta
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Er
i
c Irrgang
U
se
I
onSw
a
pping pa
r
amet
e
r
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use Center
O
fMassPulling
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Ir
r
gang
Use Re
p
licaExchange member in
s
tead of build(
)
argument
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgan
g
Use S
i
mul
a
torModules param
e
ter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrga
n
g
Use Interac
t
iveMD Simula
t
orBuilder parameter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use Le
g
a
c
y
Inp
u
t
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
Irrgang
U
s
e
Constrain
t
sParam
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrga
n
g
Move Prof
i
ling p
a
rameter out of s
i
mulatorbuil
d
er
.
buil
d
(
)
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irr
g
an
g
Use
Simu
l
atorEnv
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Implement remaining Simulator
B
uilder
.
add()
m
etho
d
s
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Int
e
r
f
a
ce for remaining
S
imulatorBuilder
.
add(
)
m
e
t
h
ods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Simu
l
atorBuilde
r
.
add()
f
or St
o
p
H
andlerBuilde
r
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irr
g
a
n
g
Imple
m
ent SimulatorBuilder
.
build
(
)
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
Reforma
t
pai
r
s
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
Use Gromacs:
:
gmx t
a
rget to hint
g
mxapi
t
e
sts
.
commit
|
commitdiff
|
tree
2020-06-19
M
.
Eric Irrgang
Re
m
ove wo
r
karound
f
or
g
cc bug
5
8265
.
commit
|
commitdiff
|
tree
2020-06-16
M
.
Eric Irrgang
Improve pytest o
u
tput handling
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric
I
rrg
a
ng
Com
p
artme
n
taliz
e
jo
b
r
u
les
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric
I
r
r
gang
Improve usage
of
Pyt
h
on l
o
gging module
.
commit
|
commitdiff
|
tree
2020-05-29
M
.
Eri
c
Irrgang
Handle ar
b
itrary
d
oxygen versio
n
s in
D
oc
k
er image build
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrgang
R
e
move
unused (and
b
r
oken) ima
g
e from Do
c
ke
r
image
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrgang
Doc
k
e
r image b
u
il
d
s:
s
imp
l
ify d
o
xygen v
e
rsion handling
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrgang
Dock
e
r image builds: move doxy
g
en
h
a
ndling to
a
separate
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irr
g
ang
Ex
t
end
MPI ensembl
e
testing
for gmxapi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
E
ri
c
Irrgang
Enable MPI ensemble test
i
n
g
for
gmxapi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrga
n
g
Normalize gmxapi
r
ela
t
e
d release
-
2020 jo
b
lo
g
ic
.
commit
|
commitdiff
|
tree
2020-05-20
M
.
E
ric Irrgang
M
a
k
e
sure i
m
ages
h
ave /u
s
r/bin/python
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Update docker
i
m
a
ge
b
u
i
ld scripts
f
or master
b
ranch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Make s
u
re CI script
c
a
n
call /bin/e
n
v python`
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
r
ic Irrgan
g
Minor
c
lean up to buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrg
a
n
g
Allow llvm option already
u
sed
in buildall
.
s
h
script
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgan
g
Reduce console
log ou
t
put f
r
om sample_restra
i
nt t
e
s
t
s
.
commit
|
commitdiff
|
tree
2020-05-12
M
.
Eric Irrgang
Refine usage of *job:
t
ag
s
* parameter
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
E
r
i
c
Irrgang
Update header sorting
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eri
c
Irrgang
Require C++17 standard a
n
d STL featu
r
e
s
.
commit
|
commitdiff
|
tree
2020-04-29
M
.
Eric Irrgan
g
Apply more gran
u
lar CTest time-out policy
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
Eric Irr
g
ang
Resolve stati
c
an
a
lyzer
w
ar
n
i
n
gs from google t
e
sts
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
Eric Ir
r
gang
Av
o
id temporary
strings
.
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Ir
r
gang
Note CUDA build
s
in
jo
b
names
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric
I
r
rgang
Upda
t
e
bundled pybin
d
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
E
r
ic Irrgang
O
n
ly set
G
M
X
_
P
YTHON_PACKA
G
E=ON where needed
.
commit
|
commitdiff
|
tree
2020-04-23
M
.
E
r
ic I
r
rgang
Use C
M
ake
3
.
12
+
facilitie
s
for d
e
tect
i
n
g Python
.
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eric Irrga
n
g
Ch
a
nge defaul
t
CMake versi
o
n to 3
.
13
.
0 fo
r
CI
images
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Ir
r
gang
Req
u
ire C
M
ake >=3
.
13
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Er
i
c Irrg
a
n
g
Fix in
v
alid gitlab
-
ci
.
y
m
l
commit
|
commitdiff
|
tree
2020-04-09
M
.
Er
i
c Ir
r
gang
Allow usef
u
l
CI
to
run in forks
commit
|
commitdiff
|
tree
2020-04-08
M
.
Er
i
c Irrgang
Explicitly
set UTF-8 e
n
cod
i
n
g
for
g
mxap
i
CLI interaction
.
commit
|
commitdiff
|
tree
2020-04-07
M
.
Eric Ir
r
gang
Prepare
Python
environments for
GitLab
CI
pipeline
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric
I
r
rgang
Improve
g
mxapi Pytho
n
p
ack
a
ge dependency res
o
lution
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrgang
Prune change-management
.
r
st
and update li
n
ks
.
commit
|
commitdiff
|
tree
2020-04-02
M
.
Eri
c
Irrgan
g
Mo
d
ernize some Pytho
n
su
b
proce
s
s calls
.
commit
|
commitdiff
|
tree
2020-04-01
M
.
Eric
I
r
r
gang
Avoi
d
accidentally initia
l
iz
i
ng pyenv in CI
image
s
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irrgan
g
Prep
a
re Pytho
n
en
v
ironments for Gi
t
Lab CI pipeline
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric
Irrgang
Update sc
r
ipts
fo
r
all of the requested pre-
c
ommit
.
.
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
Eric
I
rrgan
g
Require Python 3
.
6
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
C
o
mpartmenta
l
ize hpccm build stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrgang
B
e
friendli
e
r
w
.
r
.
t
.
linkchecke
r
.
commit
|
commitdiff
|
tree
2020-03-25
M
.
Eric Irrga
n
g
Mock hpcc
m
im
p
o
r
t so inf
r
astructure doc
s
buil
d
eas
i
l
y
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Ir
r
gang
Extract
l
ogic for
when
C
I
j
obs
e
xecute
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric I
r
rgang
No
r
malize
some more job
name
s
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgan
g
S
i
mplify
a
r
c
hi
v
e
.
gi
t
lab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c
Irrgang
Rem
o
v
e re
d
undant
jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
i
c Irrgang
Fix duplicat
e
var
i
ab
l
es p
a
r
ameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
i
c Irrgang
A
d
d
r
equired Inf
r
astructur
e
for Git
l
ab merg
e
s
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
N
o
rmalize
n
am
i
ng for
gro
m
acs build
/
testing jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c Irrgang
Re
m
ove some unnecessary
i
ndirection in jo
b
d
e
f
i
nitions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Co
n
solidate
.
use-
c
l
angX CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Ir
r
g
an
g
Conso
l
idate
.
use-gccX CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrgang
Ado
p
t CI
job n
a
ming guideline
s
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
No
r
maliz
e
G
itLab-CI *cache* pa
r
ame
t
er
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
r
rg
a
n
g
Merge e
n
v
ironm
e
nt sup
p
ort into global
.
gitl
a
b
-
ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrgang
Move
.
b
u
ild-te
m
plate
.
yml definitions closer to point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Ir
r
g
ang
Me
r
ge *-test-template
.
yml into testing-
m
atrix
.
gitl
a
b
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
M
erge
.
t
e
st-runner-te
m
p
late
.
yml int
o
test
i
ng-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrgang
Merge
.
t
e
st-script
-
te
m
plate
.
y
ml into
t
es
t
ing-ma
t
rix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Merge
.
r
e
g
ressionte
s
t
-
t
emplate
.
yml into a
r
c
hive con
f
i
g
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrga
n
g
C
onsolidate do
c
umen
t
a
t
ion
t
emplate
s
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Reorganize release templ
a
t
e
s
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
E
ric
I
rr
g
ang
Remove confusing and duplicated variables assignment
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
E
ric Irrga
n
g
C
o
nsolidate global m
i
x-ins
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric
I
rrga
n
g
[ci skip
]
R
e
move i
n
d
irecti
o
n
f
or d
e
f
a
u
l
t tags parameter
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eri
c
Ir
r
gang
[ci skip]
Reorganize
.
gitla
b
-
c
i
.
yml
commit
|
commitdiff
|
tree
2020-03-18
M
.
E
ric
I
r
r
gang
D
ocument CI variable and
r
e
m
o
v
e
unused
template
.
commit
|
commitdiff
|
tree
next