Loading .github/CODEOWNERS +11 −0 Original line number Diff line number Diff line Loading @@ -43,3 +43,14 @@ src/USER-MISC/*_grem.* @dstelter92 # tools tools/msi2lmp/* @akohlmey # cmake cmake/* @junghans @rbberger # python python/* @rbberger # docs doc/utils/*/* @rbberger doc/Makefile @rbberger doc/README @rbberger doc/Makefile +8 −1 Original line number Diff line number Diff line Loading @@ -9,6 +9,7 @@ TXT2RST = $(VENV)/bin/txt2rst ANCHORCHECK = $(VENV)/bin/doc_anchor_check PYTHON = $(shell which python3) VIRTUALENV = virtualenv HAS_PYTHON3 = NO HAS_VIRTUALENV = NO Loading @@ -16,7 +17,13 @@ ifeq ($(shell which python3 >/dev/null 2>&1; echo $$?), 0) HAS_PYTHON3 = YES endif ifeq ($(shell which virtualenv-3 >/dev/null 2>&1; echo $$?), 0) VIRTUALENV = virtualenv-3 HAS_VIRTUALENV = YES endif ifeq ($(shell which virtualenv >/dev/null 2>&1; echo $$?), 0) VIRTUALENV = virtualenv HAS_VIRTUALENV = YES endif Loading Loading @@ -158,7 +165,7 @@ $(VENV): @if [ "$(HAS_PYTHON3)" == "NO" ] ; then echo "Python3 was not found! Please check README.md for further instructions" 1>&2; exit 1; fi @if [ "$(HAS_VIRTUALENV)" == "NO" ] ; then echo "virtualenv was not found! Please check README.md for further instructions" 1>&2; exit 1; fi @( \ virtualenv -p $(PYTHON) $(VENV); \ $(VIRTUALENV) -p $(PYTHON) $(VENV); \ . $(VENV)/bin/activate; \ pip install Sphinx; \ pip install sphinxcontrib-images; \ Loading doc/src/Section_errors.txt +7 −0 Original line number Diff line number Diff line Loading @@ -803,6 +803,13 @@ lo value must be less than the hi value for all 3 dimensions. :dd The box command cannot be used after a read_data, read_restart, or create_box command. :dd {BUG: restartinfo=1 but no restart support in pair style} :dt The pair style has a bug, where it does not support reading and writing information to a restart file, but does not set the member variable restartinfo to 0 as required in that case. :dd {CPU neighbor lists must be used for ellipsoid/sphere mix.} :dt When using Gay-Berne or RE-squared pair styles with both ellipsoidal and Loading doc/src/create_bonds.txt +2 −2 Original line number Diff line number Diff line Loading @@ -37,8 +37,8 @@ keyword = {special} :l create_bonds many all all 1 1.0 1.2 create_bonds many surf solvent 3 2.0 2.4 create_bond single/bond 1 1 2 create_bond single/angle 5 52 98 107 special no :pre create_bonds single/bond 1 1 2 create_bonds single/angle 5 52 98 107 special no :pre [Description:] Loading doc/src/fix_adapt.txt +8 −0 Original line number Diff line number Diff line Loading @@ -205,6 +205,14 @@ a bond coefficient over time, very similar to how the {pair} keyword operates. The only difference is that now a bond coefficient for a given bond type is adapted. A wild-card asterisk can be used in place of or in conjunction with the bond type argument to set the coefficients for multiple bond types. This takes the form "*" or "*n" or "n*" or "m*n". If N = the number of atom types, then an asterisk with no numeric values means all types from 1 to N. A leading asterisk means all types from 1 to n (inclusive). A trailing asterisk means all types from n to N (inclusive). A middle asterisk means all types from m to n (inclusive). Currently {bond} does not support bond_style hybrid nor bond_style hybrid/overlay as bond styles. The only bonds that currently are working with fix_adapt are Loading Loading
.github/CODEOWNERS +11 −0 Original line number Diff line number Diff line Loading @@ -43,3 +43,14 @@ src/USER-MISC/*_grem.* @dstelter92 # tools tools/msi2lmp/* @akohlmey # cmake cmake/* @junghans @rbberger # python python/* @rbberger # docs doc/utils/*/* @rbberger doc/Makefile @rbberger doc/README @rbberger
doc/Makefile +8 −1 Original line number Diff line number Diff line Loading @@ -9,6 +9,7 @@ TXT2RST = $(VENV)/bin/txt2rst ANCHORCHECK = $(VENV)/bin/doc_anchor_check PYTHON = $(shell which python3) VIRTUALENV = virtualenv HAS_PYTHON3 = NO HAS_VIRTUALENV = NO Loading @@ -16,7 +17,13 @@ ifeq ($(shell which python3 >/dev/null 2>&1; echo $$?), 0) HAS_PYTHON3 = YES endif ifeq ($(shell which virtualenv-3 >/dev/null 2>&1; echo $$?), 0) VIRTUALENV = virtualenv-3 HAS_VIRTUALENV = YES endif ifeq ($(shell which virtualenv >/dev/null 2>&1; echo $$?), 0) VIRTUALENV = virtualenv HAS_VIRTUALENV = YES endif Loading Loading @@ -158,7 +165,7 @@ $(VENV): @if [ "$(HAS_PYTHON3)" == "NO" ] ; then echo "Python3 was not found! Please check README.md for further instructions" 1>&2; exit 1; fi @if [ "$(HAS_VIRTUALENV)" == "NO" ] ; then echo "virtualenv was not found! Please check README.md for further instructions" 1>&2; exit 1; fi @( \ virtualenv -p $(PYTHON) $(VENV); \ $(VIRTUALENV) -p $(PYTHON) $(VENV); \ . $(VENV)/bin/activate; \ pip install Sphinx; \ pip install sphinxcontrib-images; \ Loading
doc/src/Section_errors.txt +7 −0 Original line number Diff line number Diff line Loading @@ -803,6 +803,13 @@ lo value must be less than the hi value for all 3 dimensions. :dd The box command cannot be used after a read_data, read_restart, or create_box command. :dd {BUG: restartinfo=1 but no restart support in pair style} :dt The pair style has a bug, where it does not support reading and writing information to a restart file, but does not set the member variable restartinfo to 0 as required in that case. :dd {CPU neighbor lists must be used for ellipsoid/sphere mix.} :dt When using Gay-Berne or RE-squared pair styles with both ellipsoidal and Loading
doc/src/create_bonds.txt +2 −2 Original line number Diff line number Diff line Loading @@ -37,8 +37,8 @@ keyword = {special} :l create_bonds many all all 1 1.0 1.2 create_bonds many surf solvent 3 2.0 2.4 create_bond single/bond 1 1 2 create_bond single/angle 5 52 98 107 special no :pre create_bonds single/bond 1 1 2 create_bonds single/angle 5 52 98 107 special no :pre [Description:] Loading
doc/src/fix_adapt.txt +8 −0 Original line number Diff line number Diff line Loading @@ -205,6 +205,14 @@ a bond coefficient over time, very similar to how the {pair} keyword operates. The only difference is that now a bond coefficient for a given bond type is adapted. A wild-card asterisk can be used in place of or in conjunction with the bond type argument to set the coefficients for multiple bond types. This takes the form "*" or "*n" or "n*" or "m*n". If N = the number of atom types, then an asterisk with no numeric values means all types from 1 to N. A leading asterisk means all types from 1 to n (inclusive). A trailing asterisk means all types from n to N (inclusive). A middle asterisk means all types from m to n (inclusive). Currently {bond} does not support bond_style hybrid nor bond_style hybrid/overlay as bond styles. The only bonds that currently are working with fix_adapt are Loading
