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Specify OMP_NUM_THREADS for Pyhon CI scripts.
2020-09-30
M
.
Eric Irrgang
S
p
ecify OMP_NUM_THRE
A
DS for Pyhon
CI script
s
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric Irr
g
a
ng
C
r
eate and us
e
Simula
t
ionInput module
.
commit
|
commitdiff
|
tree
2020-09-08
Pascal Merz
Rem
o
ve
d
ependency of
E
n
e
rgyDa
t
a
o
n t_state
commit
|
commitdiff
|
tree
2020-09-07
M
.
Eri
c
Ir
r
ga
n
g
Replace fil
e
name-based i
n
itialization
fun
c
t
ion
s
.
commit
|
commitdiff
|
tree
2020-08-27
M
.
Eric I
r
rgang
Clarify
t
_
inputrec allocation
logic
in runner
.
cpp
.
commit
|
commitdiff
|
tree
2020-08-21
M
.
Eric Irrgang
Accep
t
Python versions higher than 3
.
8
.
commit
|
commitdiff
|
tree
2020-08-06
Mark Abraham
Update min
i
mum tested
C
UDA
to 11
.
0
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irrgang
Nor
m
alize docker image
na
m
e
s
.
commit
|
commitdiff
|
tree
2020-07-31
Ma
r
k Abraham
Move cod
e
t
o
prepare for
m
ultisim c
l
ass
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
Move sources for libgmxapi
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrg
a
ng
I
gnore a generat
e
d
file
.
commit
|
commitdiff
|
tree
2020-07-15
M
.
Eric Irr
g
ang
Begin moving install
e
d i
n
ter
f
ace to `api/
`
commit
|
commitdiff
|
tree
2020-07-10
M
.
E
r
ic Irr
g
ang
Fix libgromacs CMake targe
t
ins
t
all syn
t
a
x
.
commit
|
commitdiff
|
tree
2020-07-08
Pascal Merz
Separate St
a
tePropaga
t
o
r
Da
t
a eleme
n
t
commit
|
commitdiff
|
tree
2020-07-07
Kevin Bo
y
d
F
i
x
unsigned i
n
teger overflow bu
g
in s
p
line ta
b
les
commit
|
commitdiff
|
tree
2020-07-07
Pa
s
ca
l
Merz
A
n
notate modu
l
ar simulator
headers with exposure
l
evel
commit
|
commitdiff
|
tree
2020-07-03
Pasca
l
Merz
S
eparate ModularSimulator and Modular
S
imulatorAlgorithm
commit
|
commitdiff
|
tree
2020-06-26
Roland Schulz
Cha
n
ge Arr
a
yRef to use a proper iterator
commit
|
commitdiff
|
tree
2020-06-26
Paul
Bauer
M
inor cleanup in gmx bar
commit
|
commitdiff
|
tree
2020-06-19
M
.
Eric Irrgang
Remov
e
worka
r
ound for gcc bug 58265
.
commit
|
commitdiff
|
tree
2020-06-18
Christoph
Jungha
n
s
cmake: export
g
mx t
a
r
g
et
commit
|
commitdiff
|
tree
2020-06-16
M
.
Eric Irrgan
g
I
mprove pytes
t
output handling
.
commit
|
commitdiff
|
tree
2020-05-29
M
.
Eric Irrga
n
g
Handle
arbi
t
rary doxygen versions in Doc
k
er im
a
ge build
.
.
.
commit
|
commitdiff
|
tree
2020-05-29
P
aul B
a
uer
C
or
r
ect r
e
gular
e
x
press
i
on for
clan
g
-tid
y
.
sh
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eri
c
Irrgang
Docker image builds: si
m
plif
y
doxygen version han
d
ling
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric
Irrgang
Docker image
b
ui
l
d
s
: m
o
ve doxygen handling to a s
e
parate
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrgang
Extend
M
PI e
n
s
embl
e
testing for gmxapi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrg
a
ng
En
a
ble MP
I
ensemble te
s
ting for gmxapi
.
commit
|
commitdiff
|
tree
2020-05-25
M
.
Eric Irrga
n
g
Redu
c
e co
n
so
l
e l
o
g output fr
o
m sample_re
s
traint tes
t
s
.
commit
|
commitdiff
|
tree
2020-05-21
M
.
Eric
I
rrga
n
g
Normalize gmxapi related r
e
lea
s
e-
2
020 job l
o
g
i
c
.
commit
|
commitdiff
|
tree
2020-05-12
M
.
Er
i
c
Irrgang
R
ef
i
ne u
s
age of
*job:t
a
gs* para
m
eter
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Er
i
c
Irr
g
ang
Update header sorting
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Er
i
c Irrgang
Require C++17 standard and
STL feat
u
res
.
commit
|
commitdiff
|
tree
2020-04-29
M
.
Eric Irrgang
App
l
y more
gran
u
lar C
T
e
s
t
t
ime-out po
l
icy
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
Eric
I
rrgang
Res
o
lve static
a
nalyzer warnings f
r
om goo
g
le te
s
ts
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
Eric Irr
g
ang
Avoid temporary strings
.
commit
|
commitdiff
|
tree
2020-04-27
Mark Abraham
Im
p
roved som
e
logic in do
_
f
orce
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric Ir
r
gang
U
p
da
t
e bun
d
l
ed pybind
.
commit
|
commitdiff
|
tree
2020-04-24
Paul B
a
u
e
r
F
i
x
par
a
llel testin
g
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eri
c
I
r
r
gang
On
l
y s
e
t GMX
_
PYTHON_PACKAGE=ON where nee
d
ed
.
commit
|
commitdiff
|
tree
2020-04-23
M
.
Eric I
r
rgang
Use C
M
ake 3
.
12+ f
a
ci
l
iti
e
s
f
or
detecting Pytho
n
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrga
n
g
Re
q
u
i
r
e
CMake >=3
.
13
.
commit
|
commitdiff
|
tree
2020-04-13
Pa
u
l
Ba
u
er
The
uglies
t
h
ack
to fix rebase issu
e
s ever
commit
|
commitdiff
|
tree
2020-04-09
Paul
B
auer
Ad
d
clang-tidy script
commit
|
commitdiff
|
tree
2020-04-09
M
.
Eric
Ir
r
g
a
ng
A
llow useful CI to
run in
forks
commit
|
commitdiff
|
tree
2020-04-08
Mark Abraham
Fixes for clang-tidy-9
commit
|
commitdiff
|
tree
2020-04-08
M
.
Eric Irrgang
Explicitly set UTF-
8
encoding fo
r
gmxapi CLI in
t
eraction
.
commit
|
commitdiff
|
tree
2020-04-07
Pasc
a
l Merz
Requ
i
re e
x
plic
i
t MPI_C
O
MM for gmx_bcast and
gmx_bar
r
i
er
commit
|
commitdiff
|
tree
2020-04-01
M
.
Eri
c
Irr
g
ang
Avoi
d
accidentally initializing pyenv in
CI images
.
commit
|
commitdiff
|
tree
2020-03-25
M
.
Er
i
c
I
rrgang
Mock hpcc
m
import so in
f
ras
t
ructure docs
build easil
y
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eri
c
Ir
r
gan
g
Rem
o
v
e confusing and dupl
i
cated variables assignmen
t
.
commit
|
commitdiff
|
tree
2020-03-17
M
.
Eric Irrga
n
g
Rem
o
ve d
u
plicated
YAM
L
k
ey
.
commit
|
commitdiff
|
tree
2020-03-15
M
.
E
ri
c
Irrgang
M
erg
e
conf
.
p
y
and conf-vars
.
py
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrga
n
g
Remove duplicated GitLab-CI jobs
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric
Irrgan
g
Reformat
.
gi
t
lab-ci
.
yml
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric Irrgang
Reso
l
ve a Pyth
o
n lin
t
i
n
g error
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric Irr
g
an
g
Fix br
o
ken Python
e
rror check
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Fix docstring bugs
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
Eric Irrgang
Fur
t
he
r
con
s
olidate gm
x
api
.
testsupport
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
E
ric Irrgang
U
p
date gmxapi
P
ython package
version and vers
i
oning
.
.
.
commit
|
commitdiff
|
tree
2020-01-07
M
.
Eri
c
Irr
g
ang
R
e
mov
e
str
a
y "to do"
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Ir
r
gang
Fix external web link
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Irrgang
Enable Sp
h
i
n
x to
d
o
d
i
rec
t
iv
e
for GMX_DEVELOPER_BUIL
D
.
commit
|
commitdiff
|
tree
2019-12-19
M
.
Eric Irrga
n
g
Add issue tracking fo
r
deprec
a
tions
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Er
i
c Irr
g
a
ng
gmxapi documentation readability
i
mprovement
s
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric I
r
r
g
ang
gmxa
p
i
docum
e
ntati
o
n
f
ormatting
i
mprove
m
ents
.
commit
|
commitdiff
|
tree
2019-12-10
Mark
A
bra
h
am
Simplify gmxapi
RPATH handli
n
g
commit
|
commitdiff
|
tree
2019-11-08
M
.
Eric Irrgang
Fix bug int
r
oduced by clang-format reform
a
t
.
commit
|
commitdiff
|
tree
2019-11-05
M
.
Eric Irrg
a
ng
Update g
o
oglet
e
st location in COPYI
N
G
.
commit
|
commitdiff
|
tree
2019-11-01
M
.
Eric I
r
rgang
Fix
d
o
c
umen
t
a
t
ion typo
.
commit
|
commitdiff
|
tree
2019-08-27
M
.
Eric Irrgang
Remove u
n
used
for
w
ard declaratio
n
s
.
commit
|
commitdiff
|
tree
2019-08-14
M
.
E
ric
I
rrgang
Fix logic
e
rror in python_packaging
/
src/C
M
akeLists
.
txt
commit
|
commitdiff
|
tree
2019-08-13
M
.
Er
i
c
Irrgang
Improve samp
l
e_restraint proj
e
ct integration
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eric Irrgang
D
o
n't
i
n
stall googlet
e
st
.
commit
|
commitdiff
|
tree
2019-04-09
M
.
Eric Irrgang
In
t
rodu
c
e gmxapi operatio
n
s and
ba
s
ic da
t
a
mode
l
.
commit
|
commitdiff
|
tree
2019-04-08
M
.
Eric Ir
r
gang
Re
m
o
v
e stale "TO
D
O"
.
commit
|
commitdiff
|
tree
2018-12-19
M
.
E
r
ic Irrga
n
g
Restrict
nu
m
b
e
r of O
p
enMP
th
r
eads duri
n
g testing
.
commit
|
commitdiff
|
tree
2018-11-19
Jo
e
Jord
a
n
fix unused variable w
a
rnin
g
fr
o
m gm
x
api compilation
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric
I
rrgan
g
Convert unhelpful assert
i
on to b
e
tter documen
t
ation
.
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric
I
rrgang
Remove extraneous C
M
a
k
e
config
.
commit
|
commitdiff
|
tree
2018-11-01
M
.
Eric Irrgang
Add miss
i
ng blame for restr
a
int
modu
l
e
f
iles
.
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eri
c
Irrgang
Release
notes
f
or
r
estraint module
and gmxapi
.
commit
|
commitdiff
|
tree
2018-10-15
M
.
E
r
ic Irrga
n
g
Ignore
p
y
e
n
v config
f
ile
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
E
r
ic Irrgang
Add gmx
a
pi
s
e
ssion resources
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Ir
r
gan
g
Enable re
s
traints facili
t
ies
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric Irrgang
In
i
tial
i
ze fo
r
ce
vec
t
or in Poten
t
ialPointData constru
c
tor
.
commit
|
commitdiff
|
tree
2018-10-11
M
.
Eric Irrgang
Add gmx
a
pi::Workflow
.
commit
|
commitdiff
|
tree
2018-09-25
M
.
Eric I
r
rgang
Al
l
ow exp
l
icit rese
t
o
f simu
l
ation stop c
o
ndit
i
on
.
commit
|
commitdiff
|
tree
2018-09-10
M
.
E
r
ic I
r
r
gang
Remove const
f
rom poi
n
ters in t_file
n
m
.
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric Irrgang
Dec
l
are
a
n
i
nput parameter c
o
nst
commit
|
commitdiff
|
tree
2017-06-29
M
.
E
ric
Irr
g
ang
Mark unmodified inp
u
t p
a
r
ameter const
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric I
r
rgang
ignore
O
S X Finde
r
metadata
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric
I
rrgang
sort
ignored file extensions
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric Irr
g
ang
i
g
nore g
+
+ precompiler head
e
r output
commit
|
commitdiff
|
tree