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Restore use of CUDA 11.0 in CI
2020-08-03
M
.
Eric Irrg
a
ng
Prevent f
a
iled commandline_o
p
era
t
ion from
p
ublishing
.
.
.
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric Irrgang
M
i
n
o
r add
i
t
io
n
s to g
m
x
a
pi install
.
r
s
t
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric
Irrgang
Use import
l
ib_resources in
P
ython 3
.
6 images
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Ir
r
gang
Normalize
docke
r
image na
m
es
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric
I
rrg
a
ng
Fix
s
om
e
minor typesetting issues
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eri
c
Irrgang
Impro
v
e
in
s
t
all docs l
i
nks
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
M
o
ve
s
ource
s
for libgmx
a
pi
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
Remove disable
d
test for superseded fea
t
ure
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
E
ric Irrgang
Ignore a generated file
.
commit
|
commitdiff
|
tree
2020-07-29
M
.
Eric
Irrgang
Use GMXAPI
C
Make
o
ption
g
ua
r
d for gmxapi t
a
rget dec
l
aration
.
commit
|
commitdiff
|
tree
2020-07-15
M
.
Eric Irrga
n
g
Begin moving installed interface
to `api/`
commit
|
commitdiff
|
tree
2020-07-10
M
.
Eri
c
Irrg
a
ng
Fi
x
lib
g
ro
m
acs CMake target
i
nstall synta
x
.
commit
|
commitdiff
|
tree
2020-07-01
M
.
E
r
ic Irrgang
Clean up
sim
u
lato
r
b
u
ilder
.
h
commit
|
commitdiff
|
tree
2020-06-27
M
.
Eric Irrgang
A
d
d missing ABI
h
eader
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Impl
e
me
n
t Sim
u
latorBui
l
der
.
add() for BoxDef
o
rmati
o
n
Handle
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use Topol
o
gyData
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use IonSwapping para
m
eter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use
C
e
nte
r
O
f
M
assPulli
n
g
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
Ir
r
g
an
g
Use Repl
i
caExchan
g
e member instead o
f
build() argument
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use
Si
m
u
latorModule
s
parameter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irrga
n
g
Use
I
nte
r
activeM
D
SimulatorB
u
ild
e
r pa
r
ameter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
Irrgang
Use LegacyInp
u
t
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Us
e
ConstraintsParam
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
ic Irrgang
M
o
ve Pro
f
iling
pa
r
ameter
out of
s
imul
a
t
o
rbui
l
der
.
b
u
ild()
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irrgang
Use Simulat
o
rEnv
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irr
g
ang
Impleme
n
t rema
i
ning SimulatorBuilder
.
a
d
d()
methods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
I
r
rg
a
ng
I
nte
r
face for remaining Si
m
ulatorBuilde
r
.
a
d
d() methods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
ic Irrgang
Simul
a
tor
B
uild
e
r
.
add() for
S
topH
a
ndlerBuilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
I
m
p
lement Sim
u
l
a
torBuilder
.
build()
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eri
c
Irrgang
Reformat pairs
.
c
pp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric
I
r
rgang
Use Gr
o
m
acs::gmx t
a
rget to hint gmxapi tests
.
commit
|
commitdiff
|
tree
2020-06-19
M
.
E
r
ic Ir
r
g
ang
Rem
o
v
e workaround fo
r
gcc
bug 5
8
265
.
commit
|
commitdiff
|
tree
2020-06-16
M
.
Eri
c
Irrgang
Impro
v
e pytest o
u
tput handling
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
E
ric
I
r
rg
a
ng
C
o
m
p
art
m
entalize
job rules
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
E
ric I
r
rga
n
g
Im
p
rove usa
g
e of Pyt
h
on log
g
ing module
.
commit
|
commitdiff
|
tree
2020-05-29
M
.
Er
i
c Irrgang
H
andle arbitrar
y
d
o
xygen versions
i
n Docker
i
mage build
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
E
ric
I
rrgan
g
Remove unu
s
ed (an
d
broken) im
a
ge
f
ro
m
Doc
k
e
r
image
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eri
c
Irrgang
Docker image build
s
:
s
implif
y
doxygen version
h
and
l
ing
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irr
g
ang
Docker i
m
age b
u
i
ld
s
: m
o
v
e
doxygen handling to
a separate
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Er
i
c
Irrgang
Extend MPI ensemble testing for g
m
xapi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eri
c
Irrga
n
g
Enable MPI ensembl
e
test
i
ng
fo
r
gm
x
api
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrgang
No
r
malize g
m
xapi related releas
e
-
2
0
2
0 job logic
.
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric Ir
r
g
a
ng
Mak
e
sure images have
/
u
sr/bin/pyt
h
on
commit
|
commitdiff
|
tree
2020-05-14
M
.
Er
i
c I
r
r
g
ang
Update
d
o
c
ker image build
scrip
t
s
f
o
r
master branch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Er
i
c
Ir
r
gang
Make sure CI script can ca
l
l /bin/
e
nv
pyt
h
o
n`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eri
c
Irrgang
Minor clean up
t
o build
a
l
l
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
ric Irr
g
a
n
g
Allo
w
llvm
option al
r
eady used in bui
l
dall
.
sh sc
r
ip
t
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
E
r
ic
I
r
r
g
a
ng
Reduce console log output from sample_re
s
traint tests
.
commit
|
commitdiff
|
tree
2020-05-12
M
.
E
r
i
c Irrgang
Re
f
ine usa
g
e of *job:ta
g
s* parameter
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
E
r
ic
I
rrga
n
g
U
p
date header sorting
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eri
c
Irrgang
Require C+
+
1
7 s
t
andard and STL features
.
commit
|
commitdiff
|
tree
2020-04-29
M
.
Eric
I
rrga
n
g
A
pply more granu
l
ar
CTest time-out policy
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
Eric I
r
rgang
Re
s
olve
s
tatic
a
nalyzer warnings fr
o
m
google tests
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
E
r
i
c
Ir
r
gan
g
Avoid
temporary
s
t
rings
.
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric
Irrgang
Note CU
D
A builds
in
j
ob n
a
m
es
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric
Ir
r
gan
g
Update bundle
d
pybind
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric Irrgang
Only se
t
GMX_PYTHON_PACK
A
GE=ON whe
r
e ne
e
ded
.
commit
|
commitdiff
|
tree
2020-04-23
M
.
Eric Irrg
a
ng
Use C
M
ake 3
.
1
2
+ facilities
for detecting
Pytho
n
.
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eric Irr
g
a
ng
Change d
e
fault C
M
ake v
e
rsion to 3
.
13
.
0 for
C
I images
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
E
r
ic Irrgang
Requ
i
re CMake >=3
.
13
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrga
n
g
Fix invalid
g
itl
a
b-ci
.
yml
commit
|
commitdiff
|
tree
2020-04-09
M
.
Eric Irrg
a
n
g
Allow useful C
I
to
r
un in f
o
rks
commit
|
commitdiff
|
tree
2020-04-08
M
.
Eric Ir
r
gang
E
x
plicitly set
U
T
F-8
encoding for gmxapi CLI i
n
te
r
action
.
commit
|
commitdiff
|
tree
2020-04-07
M
.
Eric Irrgang
Prepare Python environment
s
for GitLab CI pipeline
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eri
c
Ir
r
g
ang
Improve
g
m
xapi Python package dep
e
n
dency
resoluti
o
n
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eri
c
Irrgang
Prune change
-
manageme
n
t
.
rst and update links
.
commit
|
commitdiff
|
tree
2020-04-02
M
.
E
ric Irrgang
Modernize som
e
Python s
u
bprocess
c
a
lls
.
commit
|
commitdiff
|
tree
2020-04-01
M
.
Eric Irrgang
Avoid accident
a
lly initializing pyen
v
in CI image
s
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irrgang
Prepar
e
Python environ
m
ents for
GitLa
b
CI pipeline
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Er
i
c Irrgang
Update scri
p
ts for a
l
l of the reque
s
ted pre
-
c
ommit
.
.
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
Eric
Ir
r
gang
Require Py
t
hon 3
.
6
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irrga
n
g
C
ompartmentaliz
e
hpccm
b
uild stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Ir
r
gang
B
e
friendlier w
.
r
.
t
.
l
i
nkc
h
ecker
.
commit
|
commitdiff
|
tree
2020-03-25
M
.
Eri
c
Irrgang
M
ock hpccm im
p
o
rt so
i
nfrastructure doc
s
b
uild
e
asily
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irr
g
a
n
g
Extract logic
for when CI jobs execute
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrg
a
ng
Normalize s
o
me more job names
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
i
c
I
r
rgang
Si
m
plify
a
rchive
.
gi
t
lab
-
ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrgang
R
emove
redundant
jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ric Irrgang
Fix duplicate vari
a
bles par
a
me
t
er
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrg
a
ng
Add requir
e
d Inf
r
ast
r
ucture for Gi
t
lab merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgang
Normalize naming f
o
r groma
c
s build/t
e
stin
g
jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
I
rrgang
R
e
move
some
unnecessar
y
indi
r
ection in
job def
i
nitions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Er
i
c
Irrgang
Consolidate
.
use
-
clangX C
I
job
mix-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgang
Consolidate
.
us
e
-
gccX CI j
o
b mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrgang
Adopt CI
job naming gu
i
delines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Norm
a
li
z
e GitLab
-
CI *cache*
p
a
r
amete
r
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge envi
r
onment support into global
.
gitl
a
b-ci
.
y
m
l
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Move
.
buil
d
-tem
p
late
.
yml definitions closer to point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
rrgang
M
erge *-te
s
t
-
templ
a
te
.
y
ml i
n
to testing-
m
at
r
ix
.
g
it
l
ab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irrgan
g
Merge
.
te
s
t-ru
n
n
er-template
.
yml into
testing-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
Irrgang
Me
r
ge
.
test-script-template
.
yml into testi
n
g-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
M
erge
.
re
g
re
s
siontest-temp
l
ate
.
y
m
l into arch
i
ve config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Consolidate documentation te
m
pl
a
tes
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
rrga
n
g
Reo
r
ganize r
e
l
ease
t
empl
a
tes
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
E
ric
I
rrgang
Remov
e
con
f
using a
n
d duplica
t
e
d va
r
i
a
bles
assignme
n
t
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrga
n
g
Consolidate glob
a
l mi
x
-in
s
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrga
n
g
[ci skip
]
Remove indirection for
default tag
s
p
arameter
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrgang
[c
i
ski
p
] Reorga
n
iz
e
.
gi
t
lab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Irrgang
Document CI variable and
r
emove
unused temp
l
ate
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eri
c
Irrgang
Disable
sphi
n
x
.
ext
.
viewcode
commit
|
commitdiff
|
tree
next