From c028dcbdf7d02004fac4b7254d625b54cc51c673 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 22:14:04 -0400 Subject: [PATCH 1/5] small tweak --- unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml index 2579a3bf6c..28961cd04e 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml @@ -1,7 +1,7 @@ --- lammps_version: 17 Feb 2022 date_generated: Fri Mar 18 22:17:32 2022 -epsilon: 5e-12 +epsilon: 2e-11 skip_tests: prerequisites: ! | atom full From 8e415f0c00228cc304d9dfe5186e96795b87f444 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 1 Jun 2022 22:26:35 -0400 Subject: [PATCH 2/5] try to enforce QUIP submodule update strategy --- cmake/Modules/Packages/ML-QUIP.cmake | 1 + 1 file changed, 1 insertion(+) diff --git a/cmake/Modules/Packages/ML-QUIP.cmake b/cmake/Modules/Packages/ML-QUIP.cmake index 4db1eb1541..56221accab 100644 --- a/cmake/Modules/Packages/ML-QUIP.cmake +++ b/cmake/Modules/Packages/ML-QUIP.cmake @@ -43,6 +43,7 @@ if(DOWNLOAD_QUIP) file(WRITE ${CMAKE_BINARY_DIR}/quip.config "${temp}") message(STATUS "QUIP download via git requested - we will build our own") + set(CMAKE_EP_GIT_REMOTE_UPDATE_STRATEGY CHECKOUT) # QUIP has no releases (except for a tag marking the end of Python 2 support). We use the current "public" branch # The LAMMPS interface wrapper has a compatibility constant that is being checked at runtime. include(ExternalProject) From e214013a912b44aa80f8bfc550f8cde3bd073b0b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jun 2022 07:53:41 -0400 Subject: [PATCH 3/5] tweak epsilon to avoid failure on FreeBSD --- unittest/force-styles/tests/fix-timestep-oneway.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/unittest/force-styles/tests/fix-timestep-oneway.yaml b/unittest/force-styles/tests/fix-timestep-oneway.yaml index c592517d8e..76a9d4c5a7 100644 --- a/unittest/force-styles/tests/fix-timestep-oneway.yaml +++ b/unittest/force-styles/tests/fix-timestep-oneway.yaml @@ -1,7 +1,7 @@ --- lammps_version: 17 Feb 2022 date_generated: Fri Mar 18 22:17:59 2022 -epsilon: 7.5e-14 +epsilon: 2e-13 skip_tests: prerequisites: ! | atom full From a74f64a737af4102c39213846f0f4f258e117c87 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jun 2022 12:55:23 -0400 Subject: [PATCH 4/5] do not allow per-atom arrays to shrink --- src/atom_vec.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index deff0cfd58..dbacf2237a 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -207,7 +207,7 @@ void AtomVec::grow(int n) if (n == 0) grow_nmax(); else - nmax = n; + nmax = MAX(n,nmax); atom->nmax = nmax; if (nmax < 0 || nmax > MAXSMALLINT) error->one(FLERR, "Per-processor system is too big"); From 260a5f4d52828774c5d54b70abc09d4cf06842b7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 2 Jun 2022 14:39:08 -0400 Subject: [PATCH 5/5] update false positives --- doc/utils/sphinx-config/false_positives.txt | 2 ++ 1 file changed, 2 insertions(+) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 319d1b0a41..32b132be16 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1564,6 +1564,7 @@ jpeglib jpg JPG jpl +json Jth jtranch jtype @@ -3213,6 +3214,7 @@ statvolt stdin stdio stdlib +stdout steelblue Stegailov Steinbach